N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine

C25H29N4+ — CID 76699744

IUPACN-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine
SMILESCC(=NN(C)c1cc2c3c(c1)CCCN3CCC2)c1cc[n+](C)c2ccccc12
InChIInChI=1S/C25H29N4/c1-18(22-12-15-27(2)24-11-5-4-10-23(22)24)26-28(3)21-16-19-8-6-13-29-14-7-9-20(17-21)25(19)29/h4-5,10-12,15-17H,6-9,13-14H2,1-3H3/q+1
InChIKeyYCRYPKFAJDAHDZ-UHFFFAOYSA-N
MW385.54 g/mol
LogP4.22
Rot. Bonds3

About N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine

N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine (PubChem CID 76699744) has the molecular formula C25H29N4+ and a molecular weight of 385.54 g/mol. Its IUPAC name is N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine.

Molecular Properties

Compound NameN-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine
PubChem CID76699744
Molecular FormulaC25H29N4+
Molecular Weight385.54 g/mol
Exact Mass385.24
IUPAC NameN-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine
SMILESCC(=NN(C)c1cc2c3c(c1)CCCN3CCC2)c1cc[n+](C)c2ccccc12
InChIInChI=1S/C25H29N4/c1-18(22-12-15-27(2)24-11-5-4-10-23(22)24)26-28(3)21-16-19-8-6-13-29-14-7-9-20(17-21)25(19)29/h4-5,10-12,15-17H,6-9,13-14H2,1-3H3/q+1
InChIKeyYCRYPKFAJDAHDZ-UHFFFAOYSA-N
XLogP4.22
TPSA22.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine 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 N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine?
The IUPAC name of N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine (CID 76699744) is N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine.
What is the SMILES notation for N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine?
The canonical SMILES for N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine is CC(=NN(C)c1cc2c3c(c1)CCCN3CCC2)c1cc[n+](C)c2ccccc12.
What is the InChIKey of N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine?
The InChIKey is YCRYPKFAJDAHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N4/c1-18(22-12-15-27(2)24-11-5-4-10-23(22)24)26-28(3)21-16-19-8-6-13-29-14-7-9-20(17-21)25(19)29/h4-5,10-12,15-17H,6-9,13-14H2,1-3H3/q+1.
What are the key properties of N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine?
N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine has a molecular weight of 385.54 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine is sourced from PubChem (CID 76699744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).