4-methyl-3-(2-methylquinolin-1-ium-1-yl)-5-(3-methylquinolin-2-yl)benzonitrile

C28H22N3+ — CID 170393612

IUPAC4-methyl-3-(2-methylquinolin-1-ium-1-yl)-5-(3-methylquinolin-2-yl)benzonitrile
SMILESCc1cc2ccccc2nc1-c1cc(C#N)cc(-[n+]2c(C)ccc3ccccc32)c1C
InChIInChI=1S/C28H22N3/c1-18-14-23-9-4-6-10-25(23)30-28(18)24-15-21(17-29)16-27(20(24)3)31-19(2)12-13-22-8-5-7-11-26(22)31/h4-16H,1-3H3/q+1
InChIKeySISFYEBGBMEKJY-UHFFFAOYSA-N
MW400.51 g/mol
LogP6.13
Rot. Bonds2

About 4-methyl-3-(2-methylquinolin-1-ium-1-yl)-5-(3-methylquinolin-2-yl)benzonitrile

4-methyl-3-(2-methylquinolin-1-ium-1-yl)-5-(3-methylquinolin-2-yl)benzonitrile (PubChem CID 170393612) has the molecular formula C28H22N3+ and a molecular weight of 400.51 g/mol. Its IUPAC name is 4-methyl-3-(2-methylquinolin-1-ium-1-yl)-5-(3-methylquinolin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(2-methylquinolin-1-ium-1-yl)-5-(3-methylquinolin-2-yl)benzonitrile
PubChem CID170393612
Molecular FormulaC28H22N3+
Molecular Weight400.51 g/mol
Exact Mass400.18
IUPAC Name4-methyl-3-(2-methylquinolin-1-ium-1-yl)-5-(3-methylquinolin-2-yl)benzonitrile
SMILESCc1cc2ccccc2nc1-c1cc(C#N)cc(-[n+]2c(C)ccc3ccccc32)c1C
InChIInChI=1S/C28H22N3/c1-18-14-23-9-4-6-10-25(23)30-28(18)24-15-21(17-29)16-27(20(24)3)31-19(2)12-13-22-8-5-7-11-26(22)31/h4-16H,1-3H3/q+1
InChIKeySISFYEBGBMEKJY-UHFFFAOYSA-N
XLogP6.13
TPSA40.56 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(2-methylquinolin-1-ium-1-yl)benzonitrile
CID 170393860
2-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-3-methylquinoxaline
CID 170394895
1-(5-tert-butyl-3-isoquinolin-1-yl-2-methylphenyl)-2-methylquinolin-1-ium
CID 170393501
2-methyl-1-(1-methylnaphthalen-2-yl)quinolin-1-ium
CID 170403008
4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile
CID 176787698
2-(1-methylnaphthalen-2-yl)quinoline-3-carbonitrile
CID 58049919
3-methyl-2-[3-(3-methylquinolin-2-yl)phenyl]quinoline
CID 134841848
iridium;3-methyl-2-phenylquinoline
CID 174474394
3-methyl-2-[2-(trifluoromethyl)phenyl]quinoline
CID 132515262
2-(3,5-dimethylphenyl)-3-methylquinoline
CID 59273843
2-(3-methylquinolin-2-yl)acetonitrile
CID 55167268
4-methyl-3-(2-methylpyrazol-3-yl)-5-(2-methylpyridin-1-ium-1-yl)benzonitrile
CID 170396727

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylquinolin-1-ium-1-yl)-5-(3-methylquinolin-2-yl)benzonitrile?
The IUPAC name of 4-methyl-3-(2-methylquinolin-1-ium-1-yl)-5-(3-methylquinolin-2-yl)benzonitrile (CID 170393612) is 4-methyl-3-(2-methylquinolin-1-ium-1-yl)-5-(3-methylquinolin-2-yl)benzonitrile.
What is the SMILES notation for 4-methyl-3-(2-methylquinolin-1-ium-1-yl)-5-(3-methylquinolin-2-yl)benzonitrile?
The canonical SMILES for 4-methyl-3-(2-methylquinolin-1-ium-1-yl)-5-(3-methylquinolin-2-yl)benzonitrile is Cc1cc2ccccc2nc1-c1cc(C#N)cc(-[n+]2c(C)ccc3ccccc32)c1C.
What is the InChIKey of 4-methyl-3-(2-methylquinolin-1-ium-1-yl)-5-(3-methylquinolin-2-yl)benzonitrile?
The InChIKey is SISFYEBGBMEKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N3/c1-18-14-23-9-4-6-10-25(23)30-28(18)24-15-21(17-29)16-27(20(24)3)31-19(2)12-13-22-8-5-7-11-26(22)31/h4-16H,1-3H3/q+1.
What are the key properties of 4-methyl-3-(2-methylquinolin-1-ium-1-yl)-5-(3-methylquinolin-2-yl)benzonitrile?
4-methyl-3-(2-methylquinolin-1-ium-1-yl)-5-(3-methylquinolin-2-yl)benzonitrile has a molecular weight of 400.51 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylquinolin-1-ium-1-yl)-5-(3-methylquinolin-2-yl)benzonitrile is sourced from PubChem (CID 170393612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).