1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium

C29H32N+ — CID 164849094

IUPAC1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium
SMILESCc1c(-c2c3ccccc3cc[n+]2C)cc2ccccc2c1C(C)(C)C1CCCC1
InChIInChI=1S/C29H32N/c1-20-26(28-25-16-10-5-11-21(25)17-18-30(28)4)19-22-12-6-9-15-24(22)27(20)29(2,3)23-13-7-8-14-23/h5-6,9-12,15-19,23H,7-8,13-14H2,1-4H3/q+1
InChIKeyFFKOCBOTPLXSIW-UHFFFAOYSA-N
MW394.58 g/mol
LogP7.26
Rot. Bonds3

About 1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium

1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium (PubChem CID 164849094) has the molecular formula C29H32N+ and a molecular weight of 394.58 g/mol. Its IUPAC name is 1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium
PubChem CID164849094
Molecular FormulaC29H32N+
Molecular Weight394.58 g/mol
Exact Mass394.25
IUPAC Name1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium
SMILESCc1c(-c2c3ccccc3cc[n+]2C)cc2ccccc2c1C(C)(C)C1CCCC1
InChIInChI=1S/C29H32N/c1-20-26(28-25-16-10-5-11-21(25)17-18-30(28)4)19-22-12-6-9-15-24(22)27(20)29(2,3)23-13-7-8-14-23/h5-6,9-12,15-19,23H,7-8,13-14H2,1-4H3/q+1
InChIKeyFFKOCBOTPLXSIW-UHFFFAOYSA-N
XLogP7.26
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 57.26
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 1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium?
The IUPAC name of 1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium (CID 164849094) is 1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium.
What is the SMILES notation for 1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium?
The canonical SMILES for 1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium is Cc1c(-c2c3ccccc3cc[n+]2C)cc2ccccc2c1C(C)(C)C1CCCC1.
What is the InChIKey of 1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium?
The InChIKey is FFKOCBOTPLXSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N/c1-20-26(28-25-16-10-5-11-21(25)17-18-30(28)4)19-22-12-6-9-15-24(22)27(20)29(2,3)23-13-7-8-14-23/h5-6,9-12,15-19,23H,7-8,13-14H2,1-4H3/q+1.
What are the key properties of 1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium?
1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium has a molecular weight of 394.58 g/mol, XLogP of 7.26, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium is sourced from PubChem (CID 164849094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).