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101418-42-2 | 1,2-Ethanediamine, N1,N1-bis(2-chloroethyl)-N2-ethyl-N2-phenyl-, compd. with 2,4,6-trinitrophenol (1:2)
CAS No: 101418-42-2 Catalog No: AG0004G4 MDL No:
Product Description
Catalog Number:
AG0004G4
Chemical Name:
1,2-Ethanediamine, N1,N1-bis(2-chloroethyl)-N2-ethyl-N2-phenyl-, compd. with 2,4,6-trinitrophenol (1:2)
CAS Number:
101418-42-2
Molecular Formula:
C26H28Cl2N8O14
Molecular Weight:
747.4517
IUPAC Name:
bis(2-chloroethyl)-[2-[ethyl(phenyl)azaniumyl]ethyl]azanium;2,4,6-trinitrophenolate
InChI:
InChI=1S/C14H22Cl2N2.2C6H3N3O7/c1-2-18(14-6-4-3-5-7-14)13-12-17(10-8-15)11-9-16;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-7H,2,8-13H2,1H3;2*1-2,10H
InChI Key:
QSFSUQOIKIFATF-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.ClCCN(CCN(c1ccccc1)CC)CCCl
Properties
Complexity:
482
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
746.11g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
747.452g/mol
Monoisotopic Mass:
746.11g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
330A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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