1-(2,4-dihydroxybenzoyl)-N,2-dimethyl-N-[(1-methylquinolin-1-ium-5-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide

C30H30N3O4+ — CID 123674316

IUPAC1-(2,4-dihydroxybenzoyl)-N,2-dimethyl-N-[(1-methylquinolin-1-ium-5-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC1CCc2cc(C(=O)N(C)Cc3cccc4c3ccc[n+]4C)ccc2N1C(=O)c1ccc(O)cc1O
InChIInChI=1S/C30H29N3O4/c1-19-9-10-20-16-21(11-14-26(20)33(19)30(37)25-13-12-23(34)17-28(25)35)29(36)32(3)18-22-6-4-8-27-24(22)7-5-15-31(27)2/h4-8,11-17,19H,9-10,18H2,1-3H3,(H-,34,35,37)/p+1
InChIKeyLYEFWWKSPXXYNK-UHFFFAOYSA-O
MW496.59 g/mol
LogP4.33
Rot. Bonds4

About 1-(2,4-dihydroxybenzoyl)-N,2-dimethyl-N-[(1-methylquinolin-1-ium-5-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide

1-(2,4-dihydroxybenzoyl)-N,2-dimethyl-N-[(1-methylquinolin-1-ium-5-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 123674316) has the molecular formula C30H30N3O4+ and a molecular weight of 496.59 g/mol. Its IUPAC name is 1-(2,4-dihydroxybenzoyl)-N,2-dimethyl-N-[(1-methylquinolin-1-ium-5-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name1-(2,4-dihydroxybenzoyl)-N,2-dimethyl-N-[(1-methylquinolin-1-ium-5-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID123674316
Molecular FormulaC30H30N3O4+
Molecular Weight496.59 g/mol
Exact Mass496.22
IUPAC Name1-(2,4-dihydroxybenzoyl)-N,2-dimethyl-N-[(1-methylquinolin-1-ium-5-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC1CCc2cc(C(=O)N(C)Cc3cccc4c3ccc[n+]4C)ccc2N1C(=O)c1ccc(O)cc1O
InChIInChI=1S/C30H29N3O4/c1-19-9-10-20-16-21(11-14-26(20)33(19)30(37)25-13-12-23(34)17-28(25)35)29(36)32(3)18-22-6-4-8-27-24(22)7-5-15-31(27)2/h4-8,11-17,19H,9-10,18H2,1-3H3,(H-,34,35,37)/p+1
InChIKeyLYEFWWKSPXXYNK-UHFFFAOYSA-O
XLogP4.33
TPSA84.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.33
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxybenzoyl)-N,2-dimethyl-N-[(1-methylquinolin-1-ium-5-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of 1-(2,4-dihydroxybenzoyl)-N,2-dimethyl-N-[(1-methylquinolin-1-ium-5-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide (CID 123674316) is 1-(2,4-dihydroxybenzoyl)-N,2-dimethyl-N-[(1-methylquinolin-1-ium-5-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for 1-(2,4-dihydroxybenzoyl)-N,2-dimethyl-N-[(1-methylquinolin-1-ium-5-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for 1-(2,4-dihydroxybenzoyl)-N,2-dimethyl-N-[(1-methylquinolin-1-ium-5-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide is CC1CCc2cc(C(=O)N(C)Cc3cccc4c3ccc[n+]4C)ccc2N1C(=O)c1ccc(O)cc1O.
What is the InChIKey of 1-(2,4-dihydroxybenzoyl)-N,2-dimethyl-N-[(1-methylquinolin-1-ium-5-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is LYEFWWKSPXXYNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H29N3O4/c1-19-9-10-20-16-21(11-14-26(20)33(19)30(37)25-13-12-23(34)17-28(25)35)29(36)32(3)18-22-6-4-8-27-24(22)7-5-15-31(27)2/h4-8,11-17,19H,9-10,18H2,1-3H3,(H-,34,35,37)/p+1.
What are the key properties of 1-(2,4-dihydroxybenzoyl)-N,2-dimethyl-N-[(1-methylquinolin-1-ium-5-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
1-(2,4-dihydroxybenzoyl)-N,2-dimethyl-N-[(1-methylquinolin-1-ium-5-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxybenzoyl)-N,2-dimethyl-N-[(1-methylquinolin-1-ium-5-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 123674316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).