N-(alpha-carboxy-2-nitrobenzyl)carbamoylcholine
TL;DR: N-(alpha-carboxy-2-nitrobenzyl)carbamoylcholine (CAS 117121-45-6) is a chemical compound with molecular formula C16H21F3N3O8+ and molecular weight 440.12808 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-[[carboxy-(2-nitrophenyl)methyl]carbamoyloxy]ethyl-trimethylazanium;2,2,2-trifluoroacetic acid
Also Known As: NCNCC, N-(alpha-Carboxy-2-nitrobenzyl)carbamoylcholine, 3-[4-(2-ethyltetrazol-5-yl)oxyphenyl]-1,1-dimethylurea, 3-[4-(1-cyclohexyltetrazol-5-yl)oxyphenyl]-1,1-dimethylurea, 3-[4-(2-cyclohexyltetrazol-5-yl)oxyphenyl]-1,1-dimethylurea
Technical Specifications
| Molecular Formula | C16H21F3N3O8+ |
| Molecular Weight | 440.12808 g/mol |
| XLogP | 1.7862 |
| Topological Polar Surface Area (TPSA) | 159.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 7 |
| Exact Mass | 440.12808 Da |
| Heavy Atoms | 30 |
| Complexity | 526.0 |
| SMILES | C[N+](C)(C)CCOC(=O)NC(C1=CC=CC=C1[N+](=O)[O-])C(=O)O.C(=O)(C(F)(F)F)O |
| InChIKey | XCUMCKKHVKICEN-UHFFFAOYSA-O |
Chemical Property Profile of N-(alpha-carboxy-2-nitrobenzyl)carbamoylcholine
Property Insights of N-(alpha-carboxy-2-nitrobenzyl)carbamoylcholine
The XLogP value of 1.7862 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N-(alpha-carboxy-2-nitrobenzyl)carbamoylcholine. The TPSA of 159.0 Ų indicates high polarity, suggesting N-(alpha-carboxy-2-nitrobenzyl)carbamoylcholine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, N-(alpha-carboxy-2-nitrobenzyl)carbamoylcholine has 3 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of N-(alpha-carboxy-2-nitrobenzyl)carbamoylcholine?
The CAS number of N-(alpha-carboxy-2-nitrobenzyl)carbamoylcholine is 117121-45-6.
What is the molecular formula of N-(alpha-carboxy-2-nitrobenzyl)carbamoylcholine?
The molecular formula of N-(alpha-carboxy-2-nitrobenzyl)carbamoylcholine is C16H21F3N3O8+.
What is the molecular weight of N-(alpha-carboxy-2-nitrobenzyl)carbamoylcholine?
The molecular weight of N-(alpha-carboxy-2-nitrobenzyl)carbamoylcholine is 440.12808 g/mol.
Where can I buy N-(alpha-carboxy-2-nitrobenzyl)carbamoylcholine?
You can request a quote for N-(alpha-carboxy-2-nitrobenzyl)carbamoylcholine directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for N-(alpha-carboxy-2-nitrobenzyl)carbamoylcholine?
Yes, CoreyChem provides custom synthesis services for N-(alpha-carboxy-2-nitrobenzyl)carbamoylcholine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.