5-cyclopentyl-1-methyl-2-(4-methylphenanthren-3-yl)quinolin-1-ium

C30H28N+ — CID 170405655

IUPAC5-cyclopentyl-1-methyl-2-(4-methylphenanthren-3-yl)quinolin-1-ium
SMILESCc1c(-c2ccc3c(C4CCCC4)cccc3[n+]2C)ccc2ccc3ccccc3c12
InChIInChI=1S/C30H28N/c1-20-24(17-16-23-15-14-22-10-5-6-11-26(22)30(20)23)29-19-18-27-25(21-8-3-4-9-21)12-7-13-28(27)31(29)2/h5-7,10-19,21H,3-4,8-9H2,1-2H3/q+1
InChIKeyCDEACHTXCZRNGO-UHFFFAOYSA-N
MW402.56 g/mol
LogP7.60
Rot. Bonds2

About 5-cyclopentyl-1-methyl-2-(4-methylphenanthren-3-yl)quinolin-1-ium

5-cyclopentyl-1-methyl-2-(4-methylphenanthren-3-yl)quinolin-1-ium (PubChem CID 170405655) has the molecular formula C30H28N+ and a molecular weight of 402.56 g/mol. Its IUPAC name is 5-cyclopentyl-1-methyl-2-(4-methylphenanthren-3-yl)quinolin-1-ium.

Molecular Properties

Compound Name5-cyclopentyl-1-methyl-2-(4-methylphenanthren-3-yl)quinolin-1-ium
PubChem CID170405655
Molecular FormulaC30H28N+
Molecular Weight402.56 g/mol
Exact Mass402.22
IUPAC Name5-cyclopentyl-1-methyl-2-(4-methylphenanthren-3-yl)quinolin-1-ium
SMILESCc1c(-c2ccc3c(C4CCCC4)cccc3[n+]2C)ccc2ccc3ccccc3c12
InChIInChI=1S/C30H28N/c1-20-24(17-16-23-15-14-22-10-5-6-11-26(22)30(20)23)29-19-18-27-25(21-8-3-4-9-21)12-7-13-28(27)31(29)2/h5-7,10-19,21H,3-4,8-9H2,1-2H3/q+1
InChIKeyCDEACHTXCZRNGO-UHFFFAOYSA-N
XLogP7.60
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-1-methyl-2-(4-methylphenanthren-3-yl)quinolin-1-ium?
The IUPAC name of 5-cyclopentyl-1-methyl-2-(4-methylphenanthren-3-yl)quinolin-1-ium (CID 170405655) is 5-cyclopentyl-1-methyl-2-(4-methylphenanthren-3-yl)quinolin-1-ium.
What is the SMILES notation for 5-cyclopentyl-1-methyl-2-(4-methylphenanthren-3-yl)quinolin-1-ium?
The canonical SMILES for 5-cyclopentyl-1-methyl-2-(4-methylphenanthren-3-yl)quinolin-1-ium is Cc1c(-c2ccc3c(C4CCCC4)cccc3[n+]2C)ccc2ccc3ccccc3c12.
What is the InChIKey of 5-cyclopentyl-1-methyl-2-(4-methylphenanthren-3-yl)quinolin-1-ium?
The InChIKey is CDEACHTXCZRNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N/c1-20-24(17-16-23-15-14-22-10-5-6-11-26(22)30(20)23)29-19-18-27-25(21-8-3-4-9-21)12-7-13-28(27)31(29)2/h5-7,10-19,21H,3-4,8-9H2,1-2H3/q+1.
What are the key properties of 5-cyclopentyl-1-methyl-2-(4-methylphenanthren-3-yl)quinolin-1-ium?
5-cyclopentyl-1-methyl-2-(4-methylphenanthren-3-yl)quinolin-1-ium has a molecular weight of 402.56 g/mol, XLogP of 7.60, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-1-methyl-2-(4-methylphenanthren-3-yl)quinolin-1-ium is sourced from PubChem (CID 170405655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).