1-methyl-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)quinolin-1-ium

C26H30NO+ — CID 140899468

IUPAC1-methyl-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)quinolin-1-ium
SMILESCc1ccc2c(c1-c1ccc3ccccc3[n+]1C)OC(C)(C)C21CCCCC1
InChIInChI=1S/C26H30NO/c1-18-12-14-20-24(28-25(2,3)26(20)16-8-5-9-17-26)23(18)22-15-13-19-10-6-7-11-21(19)27(22)4/h6-7,10-15H,5,8-9,16-17H2,1-4H3/q+1
InChIKeyPXUYCYRICHKEIO-UHFFFAOYSA-N
MW372.53 g/mol
LogP6.01
Rot. Bonds1

About 1-methyl-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)quinolin-1-ium

1-methyl-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)quinolin-1-ium (PubChem CID 140899468) has the molecular formula C26H30NO+ and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-methyl-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)quinolin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)quinolin-1-ium
PubChem CID140899468
Molecular FormulaC26H30NO+
Molecular Weight372.53 g/mol
Exact Mass372.23
IUPAC Name1-methyl-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)quinolin-1-ium
SMILESCc1ccc2c(c1-c1ccc3ccccc3[n+]1C)OC(C)(C)C21CCCCC1
InChIInChI=1S/C26H30NO/c1-18-12-14-20-24(28-25(2,3)26(20)16-8-5-9-17-26)23(18)22-15-13-19-10-6-7-11-21(19)27(22)4/h6-7,10-15H,5,8-9,16-17H2,1-4H3/q+1
InChIKeyPXUYCYRICHKEIO-UHFFFAOYSA-N
XLogP6.01
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium
CID 140899524
CID 140899476
CID 140899476
1-methyl-2-(2,9,9-trimethylfluoren-1-yl)quinolin-1-ium
CID 164787286
1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium
CID 140899520
CID 159531954
CID 159531954
2-anthracen-9-yl-1-methylquinolin-1-ium
CID 141313920
1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium
CID 59372149
2-anthracen-9-yl-1-methylquinolin-1-ium bromide
CID 141313919
1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium
CID 140899479
1-methyl-2-(2-methylnaphthalen-1-yl)-5-(trifluoromethyl)quinolin-1-ium
CID 166054527
1-methyl-2-[4-(4-methylphenyl)-2,6-diphenylphenyl]quinolin-1-ium perchlorate
CID 10347827
4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile
CID 176787698

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)quinolin-1-ium?
The IUPAC name of 1-methyl-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)quinolin-1-ium (CID 140899468) is 1-methyl-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)quinolin-1-ium.
What is the SMILES notation for 1-methyl-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)quinolin-1-ium?
The canonical SMILES for 1-methyl-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)quinolin-1-ium is Cc1ccc2c(c1-c1ccc3ccccc3[n+]1C)OC(C)(C)C21CCCCC1.
What is the InChIKey of 1-methyl-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)quinolin-1-ium?
The InChIKey is PXUYCYRICHKEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30NO/c1-18-12-14-20-24(28-25(2,3)26(20)16-8-5-9-17-26)23(18)22-15-13-19-10-6-7-11-21(19)27(22)4/h6-7,10-15H,5,8-9,16-17H2,1-4H3/q+1.
What are the key properties of 1-methyl-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)quinolin-1-ium?
1-methyl-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)quinolin-1-ium has a molecular weight of 372.53 g/mol, XLogP of 6.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)quinolin-1-ium is sourced from PubChem (CID 140899468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).