1-methyl-2-(2-methylphenyl)-5-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ylpyridin-1-ium

C27H30N+ — CID 153452442

IUPAC1-methyl-2-(2-methylphenyl)-5-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ylpyridin-1-ium
SMILESCc1ccccc1-c1ccc(-c2ccc3c(c2)CCC2(CCCC2)C3)c[n+]1C
InChIInChI=1S/C27H30N/c1-20-7-3-4-8-25(20)26-12-11-24(19-28(26)2)21-9-10-23-18-27(14-5-6-15-27)16-13-22(23)17-21/h3-4,7-12,17,19H,5-6,13-16,18H2,1-2H3/q+1
InChIKeyPPGBZVLDIXVWNP-UHFFFAOYSA-N
MW368.54 g/mol
LogP6.20
Rot. Bonds2

About 1-methyl-2-(2-methylphenyl)-5-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ylpyridin-1-ium

1-methyl-2-(2-methylphenyl)-5-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ylpyridin-1-ium (PubChem CID 153452442) has the molecular formula C27H30N+ and a molecular weight of 368.54 g/mol. Its IUPAC name is 1-methyl-2-(2-methylphenyl)-5-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ylpyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(2-methylphenyl)-5-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ylpyridin-1-ium
PubChem CID153452442
Molecular FormulaC27H30N+
Molecular Weight368.54 g/mol
Exact Mass368.24
IUPAC Name1-methyl-2-(2-methylphenyl)-5-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ylpyridin-1-ium
SMILESCc1ccccc1-c1ccc(-c2ccc3c(c2)CCC2(CCCC2)C3)c[n+]1C
InChIInChI=1S/C27H30N/c1-20-7-3-4-8-25(20)26-12-11-24(19-28(26)2)21-9-10-23-18-27(14-5-6-15-27)16-13-22(23)17-21/h3-4,7-12,17,19H,5-6,13-16,18H2,1-2H3/q+1
InChIKeyPPGBZVLDIXVWNP-UHFFFAOYSA-N
XLogP6.20
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.54
LogP ≤ 56.20
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-methyl-2-(2-methylphenyl)-5-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ylpyridin-1-ium?
The IUPAC name of 1-methyl-2-(2-methylphenyl)-5-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ylpyridin-1-ium (CID 153452442) is 1-methyl-2-(2-methylphenyl)-5-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ylpyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(2-methylphenyl)-5-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ylpyridin-1-ium?
The canonical SMILES for 1-methyl-2-(2-methylphenyl)-5-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ylpyridin-1-ium is Cc1ccccc1-c1ccc(-c2ccc3c(c2)CCC2(CCCC2)C3)c[n+]1C.
What is the InChIKey of 1-methyl-2-(2-methylphenyl)-5-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ylpyridin-1-ium?
The InChIKey is PPGBZVLDIXVWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N/c1-20-7-3-4-8-25(20)26-12-11-24(19-28(26)2)21-9-10-23-18-27(14-5-6-15-27)16-13-22(23)17-21/h3-4,7-12,17,19H,5-6,13-16,18H2,1-2H3/q+1.
What are the key properties of 1-methyl-2-(2-methylphenyl)-5-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ylpyridin-1-ium?
1-methyl-2-(2-methylphenyl)-5-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ylpyridin-1-ium has a molecular weight of 368.54 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylphenyl)-5-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ylpyridin-1-ium is sourced from PubChem (CID 153452442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).