2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole

C39H43N2+ — CID 171458982

IUPAC2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
SMILESCc1cc(C)c(C)c(-c2c3ccc(-n4c5cc(CC(C)C)ccc5c5ccc(CC(C)C)cc54)cc3cc[n+]2C)c1
InChIInChI=1S/C39H43N2/c1-24(2)17-29-9-12-34-35-13-10-30(18-25(3)4)22-38(35)41(37(34)21-29)32-11-14-33-31(23-32)15-16-40(8)39(33)36-20-26(5)19-27(6)28(36)7/h9-16,19-25H,17-18H2,1-8H3/q+1
InChIKeyIPSNECSUGLWVCL-UHFFFAOYSA-N
MW539.79 g/mol
LogP9.75
Rot. Bonds6

About 2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole

2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole (PubChem CID 171458982) has the molecular formula C39H43N2+ and a molecular weight of 539.79 g/mol. Its IUPAC name is 2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole.

Molecular Properties

Compound Name2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
PubChem CID171458982
Molecular FormulaC39H43N2+
Molecular Weight539.79 g/mol
Exact Mass539.34
IUPAC Name2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
SMILESCc1cc(C)c(C)c(-c2c3ccc(-n4c5cc(CC(C)C)ccc5c5ccc(CC(C)C)cc54)cc3cc[n+]2C)c1
InChIInChI=1S/C39H43N2/c1-24(2)17-29-9-12-34-35-13-10-30(18-25(3)4)22-38(35)41(37(34)21-29)32-11-14-33-31(23-32)15-16-40(8)39(33)36-20-26(5)19-27(6)28(36)7/h9-16,19-25H,17-18H2,1-8H3/q+1
InChIKeyIPSNECSUGLWVCL-UHFFFAOYSA-N
XLogP9.75
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.79
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole with MolForge

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Related Compounds

3-(cyclopentylmethyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
CID 171459002
1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 153466981
2-cyclopentyl-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
CID 171459340
2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 176592527
2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 123915658
2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium
CID 155638766
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 155637639
1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium;2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6-(2-methylpropyl)isoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 158426235
7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459067
6-(2-methylpropyl)-1-(2,3,5-trimethylphenyl)isoquinoline
CID 147107503
6-(2-deuteriopropan-2-yl)-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 162213630
9-[1-(1,4-dimethylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-7-yl]carbazole
CID 171459062

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole?
The IUPAC name of 2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole (CID 171458982) is 2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole.
What is the SMILES notation for 2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole?
The canonical SMILES for 2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole is Cc1cc(C)c(C)c(-c2c3ccc(-n4c5cc(CC(C)C)ccc5c5ccc(CC(C)C)cc54)cc3cc[n+]2C)c1.
What is the InChIKey of 2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole?
The InChIKey is IPSNECSUGLWVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N2/c1-24(2)17-29-9-12-34-35-13-10-30(18-25(3)4)22-38(35)41(37(34)21-29)32-11-14-33-31(23-32)15-16-40(8)39(33)36-20-26(5)19-27(6)28(36)7/h9-16,19-25H,17-18H2,1-8H3/q+1.
What are the key properties of 2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole?
2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole has a molecular weight of 539.79 g/mol, XLogP of 9.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole is sourced from PubChem (CID 171458982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).