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

C37H37N2+ — CID 171459002

IUPAC3-(cyclopentylmethyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
SMILESCc1cc(C)c(C)c(-c2c3ccc(-n4c5ccccc5c5cc(CC6CCCC6)ccc54)cc3cc[n+]2C)c1
InChIInChI=1S/C37H37N2/c1-24-19-25(2)26(3)33(20-24)37-31-15-14-30(23-29(31)17-18-38(37)4)39-35-12-8-7-11-32(35)34-22-28(13-16-36(34)39)21-27-9-5-6-10-27/h7-8,11-20,22-23,27H,5-6,9-10,21H2,1-4H3/q+1
InChIKeyDNPNJLCMGYBJDC-UHFFFAOYSA-N
MW509.72 g/mol
LogP9.09
Rot. Bonds4

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

3-(cyclopentylmethyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole (PubChem CID 171459002) has the molecular formula C37H37N2+ and a molecular weight of 509.72 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole.

Molecular Properties

Compound Name3-(cyclopentylmethyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
PubChem CID171459002
Molecular FormulaC37H37N2+
Molecular Weight509.72 g/mol
Exact Mass509.30
IUPAC Name3-(cyclopentylmethyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
SMILESCc1cc(C)c(C)c(-c2c3ccc(-n4c5ccccc5c5cc(CC6CCCC6)ccc54)cc3cc[n+]2C)c1
InChIInChI=1S/C37H37N2/c1-24-19-25(2)26(3)33(20-24)37-31-15-14-30(23-29(31)17-18-38(37)4)39-35-12-8-7-11-32(35)34-22-28(13-16-36(34)39)21-27-9-5-6-10-27/h7-8,11-20,22-23,27H,5-6,9-10,21H2,1-4H3/q+1
InChIKeyDNPNJLCMGYBJDC-UHFFFAOYSA-N
XLogP9.09
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.72
LogP ≤ 59.09
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

2-cyclopentyl-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
CID 171459340
2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
CID 171458982
7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459067
9-[1-(1,4-dimethylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-7-yl]carbazole
CID 171459062
9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole
CID 171459011
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium
CID 171459458
1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium
CID 164849094
cyclopropyl-dimethyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155637695
5-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;7-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 162226682
6-(14-hexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4,7,9,12(17),13,15,18,20,22-decaenyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 157061922
8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459330
[9-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]carbazol-1-yl]-trimethylgermane
CID 171459239

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole?
The IUPAC name of 3-(cyclopentylmethyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole (CID 171459002) is 3-(cyclopentylmethyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole.
What is the SMILES notation for 3-(cyclopentylmethyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole?
The canonical SMILES for 3-(cyclopentylmethyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole is Cc1cc(C)c(C)c(-c2c3ccc(-n4c5ccccc5c5cc(CC6CCCC6)ccc54)cc3cc[n+]2C)c1.
What is the InChIKey of 3-(cyclopentylmethyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole?
The InChIKey is DNPNJLCMGYBJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N2/c1-24-19-25(2)26(3)33(20-24)37-31-15-14-30(23-29(31)17-18-38(37)4)39-35-12-8-7-11-32(35)34-22-28(13-16-36(34)39)21-27-9-5-6-10-27/h7-8,11-20,22-23,27H,5-6,9-10,21H2,1-4H3/q+1.
What are the key properties of 3-(cyclopentylmethyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole?
3-(cyclopentylmethyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole has a molecular weight of 509.72 g/mol, XLogP of 9.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole is sourced from PubChem (CID 171459002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).