4-[(E)-3-oxo-3-[(1-propylquinolin-1-ium-6-yl)amino]prop-1-enyl]-N-(1-propylquinolin-1-ium-6-yl)benzamide

C34H34N4O2+2 — CID 90669815

IUPAC4-[(E)-3-oxo-3-[(1-propylquinolin-1-ium-6-yl)amino]prop-1-enyl]-N-(1-propylquinolin-1-ium-6-yl)benzamide
SMILESCCC[n+]1cccc2cc(NC(=O)/C=C/c3ccc(C(=O)Nc4ccc5c(ccc[n+]5CCC)c4)cc3)ccc21
InChIInChI=1S/C34H32N4O2/c1-3-19-37-21-5-7-27-23-29(14-16-31(27)37)35-33(39)18-11-25-9-12-26(13-10-25)34(40)36-30-15-17-32-28(24-30)8-6-22-38(32)20-4-2/h5-18,21-24H,3-4,19-20H2,1-2H3/p+2/b18-11+
InChIKeyDSKJCPFBOUMPPP-WOJGMQOQSA-P
MW530.67 g/mol
LogP6.29
Rot. Bonds9

About 4-[(E)-3-oxo-3-[(1-propylquinolin-1-ium-6-yl)amino]prop-1-enyl]-N-(1-propylquinolin-1-ium-6-yl)benzamide

4-[(E)-3-oxo-3-[(1-propylquinolin-1-ium-6-yl)amino]prop-1-enyl]-N-(1-propylquinolin-1-ium-6-yl)benzamide (PubChem CID 90669815) has the molecular formula C34H34N4O2+2 and a molecular weight of 530.67 g/mol. Its IUPAC name is 4-[(E)-3-oxo-3-[(1-propylquinolin-1-ium-6-yl)amino]prop-1-enyl]-N-(1-propylquinolin-1-ium-6-yl)benzamide.

Molecular Properties

Compound Name4-[(E)-3-oxo-3-[(1-propylquinolin-1-ium-6-yl)amino]prop-1-enyl]-N-(1-propylquinolin-1-ium-6-yl)benzamide
PubChem CID90669815
Molecular FormulaC34H34N4O2+2
Molecular Weight530.67 g/mol
Exact Mass530.27
IUPAC Name4-[(E)-3-oxo-3-[(1-propylquinolin-1-ium-6-yl)amino]prop-1-enyl]-N-(1-propylquinolin-1-ium-6-yl)benzamide
SMILESCCC[n+]1cccc2cc(NC(=O)/C=C/c3ccc(C(=O)Nc4ccc5c(ccc[n+]5CCC)c4)cc3)ccc21
InChIInChI=1S/C34H32N4O2/c1-3-19-37-21-5-7-27-23-29(14-16-31(27)37)35-33(39)18-11-25-9-12-26(13-10-25)34(40)36-30-15-17-32-28(24-30)8-6-22-38(32)20-4-2/h5-18,21-24H,3-4,19-20H2,1-2H3/p+2/b18-11+
InChIKeyDSKJCPFBOUMPPP-WOJGMQOQSA-P
XLogP6.29
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-tert-butylphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 6273647
4-[(E)-3-[4-(N'-methylcarbamimidoyl)anilino]-3-oxoprop-1-enyl]-N-[4-(N'-methylcarbamimidoyl)phenyl]benzamide;hydrochloride
CID 45481073
4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17232322
4-tert-butyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]benzamide
CID 2173598
4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-propylbenzamide
CID 17218767
methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 26736487
4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17235009
4-ethyl-N-naphthalen-2-ylbenzamide
CID 5108081
4-[(E)-3-(4-acetamidoanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040656
(E)-3-[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide
CID 73456791
N-methyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 9164572
4-tert-butyl-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17111353

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-oxo-3-[(1-propylquinolin-1-ium-6-yl)amino]prop-1-enyl]-N-(1-propylquinolin-1-ium-6-yl)benzamide?
The IUPAC name of 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) is 4-[(E)-3-oxo-3-[(1-propylquinolin-1-ium-6-yl)amino]prop-1-enyl]-N-(1-propylquinolin-1-ium-6-yl)benzamide.
What is the SMILES notation for 4-[(E)-3-oxo-3-[(1-propylquinolin-1-ium-6-yl)amino]prop-1-enyl]-N-(1-propylquinolin-1-ium-6-yl)benzamide?
The canonical SMILES for 4-[(E)-3-oxo-3-[(1-propylquinolin-1-ium-6-yl)amino]prop-1-enyl]-N-(1-propylquinolin-1-ium-6-yl)benzamide is CCC[n+]1cccc2cc(NC(=O)/C=C/c3ccc(C(=O)Nc4ccc5c(ccc[n+]5CCC)c4)cc3)ccc21.
What is the InChIKey of 4-[(E)-3-oxo-3-[(1-propylquinolin-1-ium-6-yl)amino]prop-1-enyl]-N-(1-propylquinolin-1-ium-6-yl)benzamide?
The InChIKey is DSKJCPFBOUMPPP-WOJGMQOQSA-P. The full InChI is InChI=1S/C34H32N4O2/c1-3-19-37-21-5-7-27-23-29(14-16-31(27)37)35-33(39)18-11-25-9-12-26(13-10-25)34(40)36-30-15-17-32-28(24-30)8-6-22-38(32)20-4-2/h5-18,21-24H,3-4,19-20H2,1-2H3/p+2/b18-11+.
What are the key properties of 4-[(E)-3-oxo-3-[(1-propylquinolin-1-ium-6-yl)amino]prop-1-enyl]-N-(1-propylquinolin-1-ium-6-yl)benzamide?
4-[(E)-3-oxo-3-[(1-propylquinolin-1-ium-6-yl)amino]prop-1-enyl]-N-(1-propylquinolin-1-ium-6-yl)benzamide has a molecular weight of 530.67 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-oxo-3-[(1-propylquinolin-1-ium-6-yl)amino]prop-1-enyl]-N-(1-propylquinolin-1-ium-6-yl)benzamide is sourced from PubChem (CID 90669815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).