6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium

C30H40N+ — CID 155638889

IUPAC6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
SMILESCc1c(-c2c3ccc(C4CCCC4)cc3cc[n+]2C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C30H40N/c1-20-26(18-24(29(2,3)4)19-27(20)30(5,6)7)28-25-14-13-22(21-11-9-10-12-21)17-23(25)15-16-31(28)8/h13-19,21H,9-12H2,1-8H3/q+1
InChIKeyBBHMHOBGKUZFAS-UHFFFAOYSA-N
MW414.66 g/mol
LogP7.89
Rot. Bonds2

About 6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium

6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium (PubChem CID 155638889) has the molecular formula C30H40N+ and a molecular weight of 414.66 g/mol. Its IUPAC name is 6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
PubChem CID155638889
Molecular FormulaC30H40N+
Molecular Weight414.66 g/mol
Exact Mass414.32
IUPAC Name6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
SMILESCc1c(-c2c3ccc(C4CCCC4)cc3cc[n+]2C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C30H40N/c1-20-26(18-24(29(2,3)4)19-27(20)30(5,6)7)28-25-14-13-22(21-11-9-10-12-21)17-23(25)15-16-31(28)8/h13-19,21H,9-12H2,1-8H3/q+1
InChIKeyBBHMHOBGKUZFAS-UHFFFAOYSA-N
XLogP7.89
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The IUPAC name of 6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium (CID 155638889) is 6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium is Cc1c(-c2c3ccc(C4CCCC4)cc3cc[n+]2C)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The InChIKey is BBHMHOBGKUZFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N/c1-20-26(18-24(29(2,3)4)19-27(20)30(5,6)7)28-25-14-13-22(21-11-9-10-12-21)17-23(25)15-16-31(28)8/h13-19,21H,9-12H2,1-8H3/q+1.
What are the key properties of 6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium has a molecular weight of 414.66 g/mol, XLogP of 7.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 155638889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).