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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Synopsis

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Chemistry

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Also known as:

Molecular Formula

C₆H₁₁ClN₆O

Molecular Weight

218.64 g/mol

InChI Key

HNNMOGQRQFPYBM-AAGWESIMSA-N

1 2D Structure

Dacarbazine Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5E)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;hydrochloride

2.1.2 InChI

InChI=1S/C6H10N6O.ClH/c1-12(2)11-10-6-4(5(7)13)8-3-9-6;/h3,11H,1-2H3,(H2,7,13);1H/b10-6+;

2.1.3 InChI Key

HNNMOGQRQFPYBM-AAGWESIMSA-N

2.1.4 Canonical SMILES

CN(C)NN=C1C(=NC=N1)C(=O)N.Cl

2.1.5 Isomeric SMILES

CN(C)N/N=C/1\C(=NC=N1)C(=O)N.Cl

2.2 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₁ClN₆O
Molecular Weight	218.64 g/mol
XLogP3	0.798
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	218.0682867 g/mol
Monoisotopic Mass	218.0682867 g/mol
Topological Polar Surface Area	95.4 A^2
Heavy Atom Count	14
Formal Charge	0
Complexity	302
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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Dacarbazine Hydrochloride

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