Compound C14H18Cl2N4O11S

3-carboxypropyl-bis(2-chloroethyl)azanium;2,4,6-trinitrobenzenesulfonate

CAS: 100700-27-4

Molecular Formula	`C14H18Cl2N4O11S`
Molecular Weight	521.3 g/mol
Topological Polar Surface Area	245.0 A2
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	11
Rotatable Bonds	8
Exact Mass	520.00696
Heavy Atoms	32
Complexity	595.0

Chemical Identifiers

CAS Number	100700-27-4
SMILES	`C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-].C(CC(=O)O)C[NH+](CCCl)CCCl`
InChIKey	`RTUWHVZDCCZSAZ-UHFFFAOYSA-N`

📖 Product Overview

Compound C14H18Cl2N4O11S (CAS: 100700-27-4) is a chemical compound with molecular formula C14H18Cl2N4O11S and molecular weight 521.3 g/mol. Its IUPAC systematic name is 3-carboxypropyl-bis(2-chloroethyl)azanium;2,4,6-trinitrobenzenesulfonate. Topological Polar Surface Area 245.0 A2 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 11 Rotatable Bonds 8 Exact Mass 520.00696 Heavy Atoms 32 Complexity 595.0 InChI Key: RTUWHVZDCCZSAZ-UHFFFAOYSA-N. SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-].C(CC(=O)O)C[NH+](CCCl)CCCl.

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