(E)-N-[(6-chloro-3-pyridinyl)methyl]-3-(dimethylamino)-N,N'-dimethyl-2-nitroprop-2-enimidamide;1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-3-methylimino-2-nitroprop-1-ene-1,1-diamine

C25H34Cl2N10O4 — CID 159058053

IUPAC(E)-N-[(6-chloro-3-pyridinyl)methyl]-3-(dimethylamino)-N,N'-dimethyl-2-nitroprop-2-enimidamide;1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-3-methylimino-2-nitroprop-1-ene-1,1-diamine
SMILESC/N=C(C(=C\N(C)C)/[N+](=O)[O-])\N(C)Cc1ccc(Cl)nc1.C/N=C/C(=C(NC)N(C)Cc1ccc(Cl)nc1)[N+](=O)[O-]
InChIInChI=1S/C13H18ClN5O2.C12H16ClN5O2/c1-15-13(11(19(20)21)9-17(2)3)18(4)8-10-5-6-12(14)16-7-10;1-14-7-10(18(19)20)12(15-2)17(3)8-9-4-5-11(13)16-6-9/h5-7,9H,8H2,1-4H3;4-7,15H,8H2,1-3H3/b11-9+,15-13-;12-10?,14-7+
InChIKeyILXYLEPHHBNXGQ-PGDFICBTSA-N
MW609.52 g/mol
LogP3.41
Rot. Bonds11

About (E)-N-[(6-chloro-3-pyridinyl)methyl]-3-(dimethylamino)-N,N'-dimethyl-2-nitroprop-2-enimidamide;1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-3-methylimino-2-nitroprop-1-ene-1,1-diamine

(E)-N-[(6-chloro-3-pyridinyl)methyl]-3-(dimethylamino)-N,N'-dimethyl-2-nitroprop-2-enimidamide;1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-3-methylimino-2-nitroprop-1-ene-1,1-diamine (PubChem CID 159058053) has the molecular formula C25H34Cl2N10O4 and a molecular weight of 609.52 g/mol. Its IUPAC name is (E)-N-[(6-chloro-3-pyridinyl)methyl]-3-(dimethylamino)-N,N'-dimethyl-2-nitroprop-2-enimidamide;1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-3-methylimino-2-nitroprop-1-ene-1,1-diamine.

Molecular Properties

Compound Name(E)-N-[(6-chloro-3-pyridinyl)methyl]-3-(dimethylamino)-N,N'-dimethyl-2-nitroprop-2-enimidamide;1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-3-methylimino-2-nitroprop-1-ene-1,1-diamine
PubChem CID159058053
Molecular FormulaC25H34Cl2N10O4
Molecular Weight609.52 g/mol
Exact Mass608.21
IUPAC Name(E)-N-[(6-chloro-3-pyridinyl)methyl]-3-(dimethylamino)-N,N'-dimethyl-2-nitroprop-2-enimidamide;1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-3-methylimino-2-nitroprop-1-ene-1,1-diamine
SMILESC/N=C(C(=C\N(C)C)/[N+](=O)[O-])\N(C)Cc1ccc(Cl)nc1.C/N=C/C(=C(NC)N(C)Cc1ccc(Cl)nc1)[N+](=O)[O-]
InChIInChI=1S/C13H18ClN5O2.C12H16ClN5O2/c1-15-13(11(19(20)21)9-17(2)3)18(4)8-10-5-6-12(14)16-7-10;1-14-7-10(18(19)20)12(15-2)17(3)8-9-4-5-11(13)16-6-9/h5-7,9H,8H2,1-4H3;4-7,15H,8H2,1-3H3/b11-9+,15-13-;12-10?,14-7+
InChIKeyILXYLEPHHBNXGQ-PGDFICBTSA-N
XLogP3.41
TPSA158.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[(6-chloro-3-pyridinyl)methyl]-3-(dimethylamino)-N,N'-dimethyl-2-nitroprop-2-enimidamide;1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-3-methylimino-2-nitroprop-1-ene-1,1-diamine with MolForge

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Related Compounds

(E)-3-[(6-chloro-3-pyridinyl)methyl-hydroxyamino]-3-(methylamino)-2-nitroprop-2-enal
CID 142916470
(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-nitroacetaldehyde;(E)-3-[(6-chloro-3-pyridinyl)methyl-methylamino]-3-(methylamino)-2-nitroprop-2-enal
CID 159107071
N'-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-nitroethenyl]-N,N-dimethylmethanimidamide
CID 54359798
N-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide
CID 135827987
N-[(6-chloro-3-pyridinyl)methyl]-2-iodo-N-methyl-5-nitrobenzamide
CID 78872418
1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol
CID 175020975
(Z)-1-N-[(6-chloro-3-pyridinyl)methyl]-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 18649378
(E)-1-chloro-4-[(6-chloro-3-pyridinyl)methyl-cyclopropylamino]-1,1-difluoro-4-(methylamino)-3-nitrobut-3-en-2-ol
CID 51056351
N-[(6-chloro-3-pyridinyl)methyl]-N-methylprop-1-en-2-amine
CID 89003402
(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
3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid
CID 174295631
3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile
CID 74600450

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(6-chloro-3-pyridinyl)methyl]-3-(dimethylamino)-N,N'-dimethyl-2-nitroprop-2-enimidamide;1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-3-methylimino-2-nitroprop-1-ene-1,1-diamine?
The IUPAC name of (E)-N-[(6-chloro-3-pyridinyl)methyl]-3-(dimethylamino)-N,N'-dimethyl-2-nitroprop-2-enimidamide;1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-3-methylimino-2-nitroprop-1-ene-1,1-diamine (CID 159058053) is (E)-N-[(6-chloro-3-pyridinyl)methyl]-3-(dimethylamino)-N,N'-dimethyl-2-nitroprop-2-enimidamide;1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-3-methylimino-2-nitroprop-1-ene-1,1-diamine.
What is the SMILES notation for (E)-N-[(6-chloro-3-pyridinyl)methyl]-3-(dimethylamino)-N,N'-dimethyl-2-nitroprop-2-enimidamide;1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-3-methylimino-2-nitroprop-1-ene-1,1-diamine?
The canonical SMILES for (E)-N-[(6-chloro-3-pyridinyl)methyl]-3-(dimethylamino)-N,N'-dimethyl-2-nitroprop-2-enimidamide;1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-3-methylimino-2-nitroprop-1-ene-1,1-diamine is C/N=C(C(=C\N(C)C)/[N+](=O)[O-])\N(C)Cc1ccc(Cl)nc1.C/N=C/C(=C(NC)N(C)Cc1ccc(Cl)nc1)[N+](=O)[O-].
What is the InChIKey of (E)-N-[(6-chloro-3-pyridinyl)methyl]-3-(dimethylamino)-N,N'-dimethyl-2-nitroprop-2-enimidamide;1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-3-methylimino-2-nitroprop-1-ene-1,1-diamine?
The InChIKey is ILXYLEPHHBNXGQ-PGDFICBTSA-N. The full InChI is InChI=1S/C13H18ClN5O2.C12H16ClN5O2/c1-15-13(11(19(20)21)9-17(2)3)18(4)8-10-5-6-12(14)16-7-10;1-14-7-10(18(19)20)12(15-2)17(3)8-9-4-5-11(13)16-6-9/h5-7,9H,8H2,1-4H3;4-7,15H,8H2,1-3H3/b11-9+,15-13-;12-10?,14-7+.
What are the key properties of (E)-N-[(6-chloro-3-pyridinyl)methyl]-3-(dimethylamino)-N,N'-dimethyl-2-nitroprop-2-enimidamide;1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-3-methylimino-2-nitroprop-1-ene-1,1-diamine?
(E)-N-[(6-chloro-3-pyridinyl)methyl]-3-(dimethylamino)-N,N'-dimethyl-2-nitroprop-2-enimidamide;1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-3-methylimino-2-nitroprop-1-ene-1,1-diamine has a molecular weight of 609.52 g/mol, XLogP of 3.41, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(6-chloro-3-pyridinyl)methyl]-3-(dimethylamino)-N,N'-dimethyl-2-nitroprop-2-enimidamide;1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-3-methylimino-2-nitroprop-1-ene-1,1-diamine is sourced from PubChem (CID 159058053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).