[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dimethylazanium2,4,6-trinitrophenolate

[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dimethylazanium;2,4,6-trinitrophenolate

CAS: 7565-81-3

Molecular Formula	`C18H18N4O8S`
Molecular Weight	450.4 g/mol
Topological Polar Surface Area	213.0 A2
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	9
Rotatable Bonds	3
Exact Mass	450.08453
Heavy Atoms	31
Complexity	501.0

Chemical Identifiers

CAS Number	7565-81-3
SMILES	`C[NH+](C)CC(C1=CSC2=CC=CC=C21)O.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]`
InChIKey	`CDBVCXKGDCGBCI-UHFFFAOYSA-N`

📖 Product Overview

[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dimethylazanium2,4,6-trinitrophenolate (CAS: 7565-81-3) is a chemical compound with molecular formula C18H18N4O8S and molecular weight 450.4 g/mol. Its IUPAC systematic name is [2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dimethylazanium;2,4,6-trinitrophenolate. Topological Polar Surface Area 213.0 A2 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 9 Rotatable Bonds 3 Exact Mass 450.08453 Heavy Atoms 31 Complexity 501.0 InChI Key: CDBVCXKGDCGBCI-UHFFFAOYSA-N. SMILES: C[NH+](C)CC(C1=CSC2=CC=CC=C21)O.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].

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