1,9-dimethyl-3-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]pyrido[3,4-b]indole

C25H22N3+ — CID 175065484

IUPAC1,9-dimethyl-3-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]pyrido[3,4-b]indole
SMILESCc1nc(C=Cc2cc[n+](C)c3ccccc23)cc2c3ccccc3n(C)c12
InChIInChI=1S/C25H22N3/c1-17-25-22(21-9-5-7-11-24(21)28(25)3)16-19(26-17)13-12-18-14-15-27(2)23-10-6-4-8-20(18)23/h4-16H,1-3H3/q+1
InChIKeyURMIHTUCXOXVRI-UHFFFAOYSA-N
MW364.47 g/mol
LogP5.18
Rot. Bonds2

About 1,9-dimethyl-3-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]pyrido[3,4-b]indole

1,9-dimethyl-3-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]pyrido[3,4-b]indole (PubChem CID 175065484) has the molecular formula C25H22N3+ and a molecular weight of 364.47 g/mol. Its IUPAC name is 1,9-dimethyl-3-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name1,9-dimethyl-3-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]pyrido[3,4-b]indole
PubChem CID175065484
Molecular FormulaC25H22N3+
Molecular Weight364.47 g/mol
Exact Mass364.18
IUPAC Name1,9-dimethyl-3-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]pyrido[3,4-b]indole
SMILESCc1nc(C=Cc2cc[n+](C)c3ccccc23)cc2c3ccccc3n(C)c12
InChIInChI=1S/C25H22N3/c1-17-25-22(21-9-5-7-11-24(21)28(25)3)16-19(26-17)13-12-18-14-15-27(2)23-10-6-4-8-20(18)23/h4-16H,1-3H3/q+1
InChIKeyURMIHTUCXOXVRI-UHFFFAOYSA-N
XLogP5.18
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

1-tert-butyl-9-methyl-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-6-nitropyrido[3,4-b]indole
CID 163215981
1,9-dimethyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide
CID 175352623
1,9-dimethyl-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide
CID 175114391
1,9-dimethylpyrido[3,4-b]indol-3-amine
CID 115027398
4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium
CID 22670767
1-methyl-4-[(Z)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium iodide
CID 54608217
4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol
CID 3877232
1-methyl-4-(2-pyridin-4-ylethenyl)quinolin-1-ium
CID 3810456
1,9-dimethyl-3-nitropyrido[3,4-b]indole
CID 135060305
sodium 1,9-dimethylpyrido[3,4-b]indole-3-carboxylate
CID 23663807
ethane;1,2,9-trimethylpyrido[3,4-b]indol-2-ium
CID 159069654
4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde
CID 53315504

Frequently Asked Questions

What is the IUPAC name of 1,9-dimethyl-3-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]pyrido[3,4-b]indole?
The IUPAC name of 1,9-dimethyl-3-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]pyrido[3,4-b]indole (CID 175065484) is 1,9-dimethyl-3-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]pyrido[3,4-b]indole.
What is the SMILES notation for 1,9-dimethyl-3-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]pyrido[3,4-b]indole?
The canonical SMILES for 1,9-dimethyl-3-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]pyrido[3,4-b]indole is Cc1nc(C=Cc2cc[n+](C)c3ccccc23)cc2c3ccccc3n(C)c12.
What is the InChIKey of 1,9-dimethyl-3-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]pyrido[3,4-b]indole?
The InChIKey is URMIHTUCXOXVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N3/c1-17-25-22(21-9-5-7-11-24(21)28(25)3)16-19(26-17)13-12-18-14-15-27(2)23-10-6-4-8-20(18)23/h4-16H,1-3H3/q+1.
What are the key properties of 1,9-dimethyl-3-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]pyrido[3,4-b]indole?
1,9-dimethyl-3-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]pyrido[3,4-b]indole has a molecular weight of 364.47 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-3-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]pyrido[3,4-b]indole is sourced from PubChem (CID 175065484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).