9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole

C31H27N2+ — CID 171459011

IUPAC9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole
SMILESCc1cc(C)c(C)c(-c2c3cccc(-n4c5ccccc5c5ccccc54)c3cc[n+]2C)c1
InChIInChI=1S/C31H27N2/c1-20-18-21(2)22(3)27(19-20)31-26-12-9-15-30(25(26)16-17-32(31)4)33-28-13-7-5-10-23(28)24-11-6-8-14-29(24)33/h5-19H,1-4H3/q+1
InChIKeyVLPDKBIBHRSRMW-UHFFFAOYSA-N
MW427.57 g/mol
LogP7.35
Rot. Bonds2

About 9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole

9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole (PubChem CID 171459011) has the molecular formula C31H27N2+ and a molecular weight of 427.57 g/mol. Its IUPAC name is 9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole.

Molecular Properties

Compound Name9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole
PubChem CID171459011
Molecular FormulaC31H27N2+
Molecular Weight427.57 g/mol
Exact Mass427.22
IUPAC Name9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole
SMILESCc1cc(C)c(C)c(-c2c3cccc(-n4c5ccccc5c5ccccc54)c3cc[n+]2C)c1
InChIInChI=1S/C31H27N2/c1-20-18-21(2)22(3)27(19-20)31-26-12-9-15-30(25(26)16-17-32(31)4)33-28-13-7-5-10-23(28)24-11-6-8-14-29(24)33/h5-19H,1-4H3/q+1
InChIKeyVLPDKBIBHRSRMW-UHFFFAOYSA-N
XLogP7.35
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-[1-(1,4-dimethylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-5-yl]carbazole
CID 171458919
8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459330
[4-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]-trimethylsilane
CID 171459391
7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459067
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium
CID 171459459
2-cyclopentyl-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
CID 171459340
3-(cyclopentylmethyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
CID 171459002
5-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459265
8-carbazol-9-yl-2-methyl-1-(1-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459094
9-[1-(1,4-dimethylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-7-yl]carbazole
CID 171459062
3-methyl-4-(3-methyl-1-benzofuran-2-yl)-7-pyrido[2,3-b]indol-9-ylbenzo[f]isoquinolin-3-ium
CID 171459000
9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-5-yl]carbazole-1-carbonitrile
CID 171459293

Frequently Asked Questions

What is the IUPAC name of 9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole?
The IUPAC name of 9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole (CID 171459011) is 9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole.
What is the SMILES notation for 9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole?
The canonical SMILES for 9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole is Cc1cc(C)c(C)c(-c2c3cccc(-n4c5ccccc5c5ccccc54)c3cc[n+]2C)c1.
What is the InChIKey of 9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole?
The InChIKey is VLPDKBIBHRSRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N2/c1-20-18-21(2)22(3)27(19-20)31-26-12-9-15-30(25(26)16-17-32(31)4)33-28-13-7-5-10-23(28)24-11-6-8-14-29(24)33/h5-19H,1-4H3/q+1.
What are the key properties of 9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole?
9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole has a molecular weight of 427.57 g/mol, XLogP of 7.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole is sourced from PubChem (CID 171459011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).