1-[10-(4-imino-2-methylquinolin-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;undecanoic acid

C41H61N4O2+ — CID 170846802

IUPAC1-[10-(4-imino-2-methylquinolin-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;undecanoic acid
SMILESCCCCCCCCCCC(=O)O.[H]/N=c1\cc(C)n(CCCCCCCCCC[n+]2c(C)cc(N)c3ccccc32)c2ccccc12
InChIInChI=1S/C30H38N4.C11H22O2/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;1-2-3-4-5-6-7-8-9-10-11(12)13/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2-10H2,1H3,(H,12,13)/p+1/b31-27+;
InChIKeyXNSARWZIKHLMNZ-OVXWMHFQSA-O
MW641.97 g/mol
LogP10.18
Rot. Bonds20

About 1-[10-(4-imino-2-methylquinolin-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;undecanoic acid

1-[10-(4-imino-2-methylquinolin-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;undecanoic acid (PubChem CID 170846802) has the molecular formula C41H61N4O2+ and a molecular weight of 641.97 g/mol. Its IUPAC name is 1-[10-(4-imino-2-methylquinolin-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;undecanoic acid.

Molecular Properties

Compound Name1-[10-(4-imino-2-methylquinolin-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;undecanoic acid
PubChem CID170846802
Molecular FormulaC41H61N4O2+
Molecular Weight641.97 g/mol
Exact Mass641.48
IUPAC Name1-[10-(4-imino-2-methylquinolin-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;undecanoic acid
SMILESCCCCCCCCCCC(=O)O.[H]/N=c1\cc(C)n(CCCCCCCCCC[n+]2c(C)cc(N)c3ccccc32)c2ccccc12
InChIInChI=1S/C30H38N4.C11H22O2/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;1-2-3-4-5-6-7-8-9-10-11(12)13/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2-10H2,1H3,(H,12,13)/p+1/b31-27+;
InChIKeyXNSARWZIKHLMNZ-OVXWMHFQSA-O
XLogP10.18
TPSA95.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.97
LogP ≤ 510.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[10-(4-imino-2-methylquinolin-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;undecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[10-(4-imino-2-methylquinolin-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;undecanoic acid?
The IUPAC name of 1-[10-(4-imino-2-methylquinolin-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;undecanoic acid (CID 170846802) is 1-[10-(4-imino-2-methylquinolin-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;undecanoic acid.
What is the SMILES notation for 1-[10-(4-imino-2-methylquinolin-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;undecanoic acid?
The canonical SMILES for 1-[10-(4-imino-2-methylquinolin-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;undecanoic acid is CCCCCCCCCCC(=O)O.[H]/N=c1\cc(C)n(CCCCCCCCCC[n+]2c(C)cc(N)c3ccccc32)c2ccccc12.
What is the InChIKey of 1-[10-(4-imino-2-methylquinolin-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;undecanoic acid?
The InChIKey is XNSARWZIKHLMNZ-OVXWMHFQSA-O. The full InChI is InChI=1S/C30H38N4.C11H22O2/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;1-2-3-4-5-6-7-8-9-10-11(12)13/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2-10H2,1H3,(H,12,13)/p+1/b31-27+;.
What are the key properties of 1-[10-(4-imino-2-methylquinolin-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;undecanoic acid?
1-[10-(4-imino-2-methylquinolin-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;undecanoic acid has a molecular weight of 641.97 g/mol, XLogP of 10.18, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(4-imino-2-methylquinolin-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;undecanoic acid is sourced from PubChem (CID 170846802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).