ethane;(6Z)-6-[(3Z)-3-ethylidene-6-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-2-pyridinylidene]-5-methylidene-N-(1-methylquinolin-1-ium-3-yl)pyridine-2-carboxamide

C37H36N6O2+2 — CID 177223410

IUPACethane;(6Z)-6-[(3Z)-3-ethylidene-6-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-2-pyridinylidene]-5-methylidene-N-(1-methylquinolin-1-ium-3-yl)pyridine-2-carboxamide
SMILESC=c1ccc(C(=O)Nc2cc3ccccc3[n+](C)c2)n/c1=c1/nc(C(=O)Nc2cc3ccccc3[n+](C)c2)cc/c1=C/C.CC
InChIInChI=1S/C35H28N6O2.C2H6/c1-5-23-15-17-29(35(43)37-27-19-25-11-7-9-13-31(25)41(4)21-27)39-33(23)32-22(2)14-16-28(38-32)34(42)36-26-18-24-10-6-8-12-30(24)40(3)20-26;1-2/h5-21H,2H2,1,3-4H3;1-2H3/p+2/b23-5+,33-32-;
InChIKeyJYYLUKPVDSPLDY-CVQIIHSTSA-P
MW596.74 g/mol
LogP4.46
Rot. Bonds4

About ethane;(6Z)-6-[(3Z)-3-ethylidene-6-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-2-pyridinylidene]-5-methylidene-N-(1-methylquinolin-1-ium-3-yl)pyridine-2-carboxamide

ethane;(6Z)-6-[(3Z)-3-ethylidene-6-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-2-pyridinylidene]-5-methylidene-N-(1-methylquinolin-1-ium-3-yl)pyridine-2-carboxamide (PubChem CID 177223410) has the molecular formula C37H36N6O2+2 and a molecular weight of 596.74 g/mol. Its IUPAC name is ethane;(6Z)-6-[(3Z)-3-ethylidene-6-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-2-pyridinylidene]-5-methylidene-N-(1-methylquinolin-1-ium-3-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Nameethane;(6Z)-6-[(3Z)-3-ethylidene-6-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-2-pyridinylidene]-5-methylidene-N-(1-methylquinolin-1-ium-3-yl)pyridine-2-carboxamide
PubChem CID177223410
Molecular FormulaC37H36N6O2+2
Molecular Weight596.74 g/mol
Exact Mass596.29
IUPAC Nameethane;(6Z)-6-[(3Z)-3-ethylidene-6-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-2-pyridinylidene]-5-methylidene-N-(1-methylquinolin-1-ium-3-yl)pyridine-2-carboxamide
SMILESC=c1ccc(C(=O)Nc2cc3ccccc3[n+](C)c2)n/c1=c1/nc(C(=O)Nc2cc3ccccc3[n+](C)c2)cc/c1=C/C.CC
InChIInChI=1S/C35H28N6O2.C2H6/c1-5-23-15-17-29(35(43)37-27-19-25-11-7-9-13-31(25)41(4)21-27)39-33(23)32-22(2)14-16-28(38-32)34(42)36-26-18-24-10-6-8-12-30(24)40(3)20-26;1-2/h5-21H,2H2,1,3-4H3;1-2H3/p+2/b23-5+,33-32-;
InChIKeyJYYLUKPVDSPLDY-CVQIIHSTSA-P
XLogP4.46
TPSA91.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.74
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethane;(6Z)-6-[(3Z)-3-ethylidene-6-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-2-pyridinylidene]-5-methylidene-N-(1-methylquinolin-1-ium-3-yl)pyridine-2-carboxamide with MolForge

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Related Compounds

N-(3-chlorophenyl)-1-methylquinolin-1-ium-3-amine
CID 53323088
N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide
CID 20839923
N-(1-methylquinolin-1-ium-6-yl)acetamide
CID 66522945
[4-[[5-bromo-9-[(1-methylquinolin-1-ium-6-yl)carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-2-ethenylphenyl]-methyl-methylideneazanium
CID 142473301
2-N,7-N-bis(1-methylpyridin-1-ium-3-yl)-1,8-naphthyridine-2,7-dicarboxamide
CID 56957499
N-(3,4,5-trimethoxyphenyl)quinoline-2-carboxamide
CID 17410358
N-(4-acetyl-3-methylphenyl)quinoline-2-carboxamide;methane
CID 161338496
methyl 6-[(3-fluorophenyl)carbamoyl]pyridine-2-carboxylate
CID 3926848
N-[4,5-dimethoxy-2-(quinoline-2-carbonylamino)phenyl]quinoline-2-carboxamide
CID 91594053
N-naphthalen-2-ylpyrimidine-4-carboxamide
CID 140508314
ethane;1-methyl-3-(2-methylpropyl)quinolin-1-ium
CID 155692555
N-[3-(methanesulfonamido)phenyl]quinoline-2-carboxamide
CID 39204506

Frequently Asked Questions

What is the IUPAC name of ethane;(6Z)-6-[(3Z)-3-ethylidene-6-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-2-pyridinylidene]-5-methylidene-N-(1-methylquinolin-1-ium-3-yl)pyridine-2-carboxamide?
The IUPAC name of ethane;(6Z)-6-[(3Z)-3-ethylidene-6-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-2-pyridinylidene]-5-methylidene-N-(1-methylquinolin-1-ium-3-yl)pyridine-2-carboxamide (CID 177223410) is ethane;(6Z)-6-[(3Z)-3-ethylidene-6-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-2-pyridinylidene]-5-methylidene-N-(1-methylquinolin-1-ium-3-yl)pyridine-2-carboxamide.
What is the SMILES notation for ethane;(6Z)-6-[(3Z)-3-ethylidene-6-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-2-pyridinylidene]-5-methylidene-N-(1-methylquinolin-1-ium-3-yl)pyridine-2-carboxamide?
The canonical SMILES for ethane;(6Z)-6-[(3Z)-3-ethylidene-6-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-2-pyridinylidene]-5-methylidene-N-(1-methylquinolin-1-ium-3-yl)pyridine-2-carboxamide is C=c1ccc(C(=O)Nc2cc3ccccc3[n+](C)c2)n/c1=c1/nc(C(=O)Nc2cc3ccccc3[n+](C)c2)cc/c1=C/C.CC.
What is the InChIKey of ethane;(6Z)-6-[(3Z)-3-ethylidene-6-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-2-pyridinylidene]-5-methylidene-N-(1-methylquinolin-1-ium-3-yl)pyridine-2-carboxamide?
The InChIKey is JYYLUKPVDSPLDY-CVQIIHSTSA-P. The full InChI is InChI=1S/C35H28N6O2.C2H6/c1-5-23-15-17-29(35(43)37-27-19-25-11-7-9-13-31(25)41(4)21-27)39-33(23)32-22(2)14-16-28(38-32)34(42)36-26-18-24-10-6-8-12-30(24)40(3)20-26;1-2/h5-21H,2H2,1,3-4H3;1-2H3/p+2/b23-5+,33-32-;.
What are the key properties of ethane;(6Z)-6-[(3Z)-3-ethylidene-6-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-2-pyridinylidene]-5-methylidene-N-(1-methylquinolin-1-ium-3-yl)pyridine-2-carboxamide?
ethane;(6Z)-6-[(3Z)-3-ethylidene-6-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-2-pyridinylidene]-5-methylidene-N-(1-methylquinolin-1-ium-3-yl)pyridine-2-carboxamide has a molecular weight of 596.74 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(6Z)-6-[(3Z)-3-ethylidene-6-[(1-methylquinolin-1-ium-3-yl)carbamoyl]-2-pyridinylidene]-5-methylidene-N-(1-methylquinolin-1-ium-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 177223410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).