N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide

C30H26N4O2+2 — CID 20839923

IUPACN-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide
SMILESC=C(C(=O)Nc1ccc2c(ccc[n+]2C)c1)c1ccc(C(=O)Nc2ccc3c(ccc[n+]3C)c2)cc1
InChIInChI=1S/C30H24N4O2/c1-20(29(35)31-25-12-14-27-23(18-25)6-4-16-33(27)2)21-8-10-22(11-9-21)30(36)32-26-13-15-28-24(19-26)7-5-17-34(28)3/h4-19H,1H2,2-3H3/p+2
InChIKeyGUDLKYXDOTXZDY-UHFFFAOYSA-P
MW474.56 g/mol
LogP4.55
Rot. Bonds5

About N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide

N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 20839923) has the molecular formula C30H26N4O2+2 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID20839923
Molecular FormulaC30H26N4O2+2
Molecular Weight474.56 g/mol
Exact Mass474.20
IUPAC NameN-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide
SMILESC=C(C(=O)Nc1ccc2c(ccc[n+]2C)c1)c1ccc(C(=O)Nc2ccc3c(ccc[n+]3C)c2)cc1
InChIInChI=1S/C30H24N4O2/c1-20(29(35)31-25-12-14-27-23(18-25)6-4-16-33(27)2)21-8-10-22(11-9-21)30(36)32-26-13-15-28-24(19-26)7-5-17-34(28)3/h4-19H,1H2,2-3H3/p+2
InChIKeyGUDLKYXDOTXZDY-UHFFFAOYSA-P
XLogP4.55
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(1-methylquinolin-1-ium-6-yl)acetamide
CID 66522945
4,7-bis(butylamino)-2-N,9-N-bis(1-methylquinolin-1-ium-6-yl)-1,10-phenanthroline-2,9-dicarboxamide
CID 142473283
4-ethyl-N-naphthalen-2-ylbenzamide
CID 5108081
4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
CID 54604189
4-[(E)-3-oxo-3-[(1-propylquinolin-1-ium-6-yl)amino]prop-1-enyl]-N-(1-propylquinolin-1-ium-6-yl)benzamide
CID 90669815
N-naphthalen-2-yl-4-phenylbenzamide
CID 1228216
N-(8-hydroxynaphthalen-2-yl)-4-prop-1-en-2-ylbenzamide
CID 90208472
4-[4-(naphthalen-2-ylcarbamoyl)phenyl]-N-phenylbenzamide
CID 170421564
N-naphthalen-2-yl-4-propan-2-yloxybenzamide
CID 823400
[4-[[5-bromo-9-[(1-methylquinolin-1-ium-6-yl)carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-2-ethenylphenyl]-methyl-methylideneazanium
CID 142473301
N-(3-dimethylphosphoryl-4-hydroxyphenyl)benzamide
CID 18684485
4-(2-methoxyethoxy)-N-naphthalen-2-ylbenzamide
CID 17232007

Frequently Asked Questions

What is the IUPAC name of N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide is C=C(C(=O)Nc1ccc2c(ccc[n+]2C)c1)c1ccc(C(=O)Nc2ccc3c(ccc[n+]3C)c2)cc1.
What is the InChIKey of N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is GUDLKYXDOTXZDY-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H24N4O2/c1-20(29(35)31-25-12-14-27-23(18-25)6-4-16-33(27)2)21-8-10-22(11-9-21)30(36)32-26-13-15-28-24(19-26)7-5-17-34(28)3/h4-19H,1H2,2-3H3/p+2.
What are the key properties of N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide?
N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 474.56 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 20839923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).