(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine

C25H40Cl2N8O5S — CID 157449755

IUPAC(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine
SMILESCCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC.CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])SC.CCO.CN
InChIInChI=1S/C11H15ClN4O2.C11H14ClN3O2S.C2H6O.CH5N/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9;1-3-14(11(18-2)8-15(16)17)7-9-4-5-10(12)13-6-9;1-2-3;1-2/h4-6,8,13H,3,7H2,1-2H3;4-6,8H,3,7H2,1-2H3;3H,2H2,1H3;2H2,1H3/b11-8+;11-8-;;
InChIKeyBSQUMZROJOXURR-SEALWBQJSA-N
MW635.62 g/mol
LogP4.42
Rot. Bonds12

About (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine

(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine (PubChem CID 157449755) has the molecular formula C25H40Cl2N8O5S and a molecular weight of 635.62 g/mol. Its IUPAC name is (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine.

Molecular Properties

Compound Name(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine
PubChem CID157449755
Molecular FormulaC25H40Cl2N8O5S
Molecular Weight635.62 g/mol
Exact Mass634.22
IUPAC Name(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine
SMILESCCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC.CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])SC.CCO.CN
InChIInChI=1S/C11H15ClN4O2.C11H14ClN3O2S.C2H6O.CH5N/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9;1-3-14(11(18-2)8-15(16)17)7-9-4-5-10(12)13-6-9;1-2-3;1-2/h4-6,8,13H,3,7H2,1-2H3;4-6,8H,3,7H2,1-2H3;3H,2H2,1H3;2H2,1H3/b11-8+;11-8-;;
InChIKeyBSQUMZROJOXURR-SEALWBQJSA-N
XLogP4.42
TPSA176.82 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.62
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine with MolForge

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Related Compounds

1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol
CID 175020975
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitro-1-N'-(1,1,2,2,2-pentadeuterioethyl)ethene-1,1-diamine
CID 131709130
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide
CID 87446492
(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
CID 139215049
N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine
CID 58031189
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-2-N,2-N-dihydroxy-1-N-methylethene-1,1,2-triamine
CID 87170567
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine
CID 88537316
N'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine
CID 72727593
1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
CID 59896612
N-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide
CID 157130346
(Z)-1-N-[(6-chloro-3-pyridinyl)methyl]-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 18649378
4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
CID 174811875

Frequently Asked Questions

What is the IUPAC name of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine?
The IUPAC name of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine (CID 157449755) is (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine.
What is the SMILES notation for (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine?
The canonical SMILES for (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine is CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC.CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])SC.CCO.CN.
What is the InChIKey of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine?
The InChIKey is BSQUMZROJOXURR-SEALWBQJSA-N. The full InChI is InChI=1S/C11H15ClN4O2.C11H14ClN3O2S.C2H6O.CH5N/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9;1-3-14(11(18-2)8-15(16)17)7-9-4-5-10(12)13-6-9;1-2-3;1-2/h4-6,8,13H,3,7H2,1-2H3;4-6,8H,3,7H2,1-2H3;3H,2H2,1H3;2H2,1H3/b11-8+;11-8-;;.
What are the key properties of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine?
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine has a molecular weight of 635.62 g/mol, XLogP of 4.42, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine is sourced from PubChem (CID 157449755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).