CID 140899476

C28H30NO+ — CID 140899476

IUPAC—
SMILESCc1ccc2c(c1-c1cccc[n+]1C)OC1(Cc3ccccc3C1)C21CCCCC1
InChIInChI=1S/C28H30NO/c1-20-13-14-23-26(25(20)24-12-6-9-17-29(24)2)30-28(27(23)15-7-3-8-16-27)18-21-10-4-5-11-22(21)19-28/h4-6,9-14,17H,3,7-8,15-16,18-19H2,1-2H3/q+1
InChIKeyRTIVJJDYEFRERI-UHFFFAOYSA-N
MW396.55 g/mol
LogP5.62
Rot. Bonds1

About CID 140899476

CID 140899476 (PubChem CID 140899476) has the molecular formula C28H30NO+ and a molecular weight of 396.55 g/mol.

Molecular Properties

Compound NameCID 140899476
PubChem CID140899476
Molecular FormulaC28H30NO+
Molecular Weight396.55 g/mol
Exact Mass396.23
IUPAC Name—
SMILESCc1ccc2c(c1-c1cccc[n+]1C)OC1(Cc3ccccc3C1)C21CCCCC1
InChIInChI=1S/C28H30NO/c1-20-13-14-23-26(25(20)24-12-6-9-17-29(24)2)30-28(27(23)15-7-3-8-16-27)18-21-10-4-5-11-22(21)19-28/h4-6,9-14,17H,3,7-8,15-16,18-19H2,1-2H3/q+1
InChIKeyRTIVJJDYEFRERI-UHFFFAOYSA-N
XLogP5.62
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 140899476 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium
CID 140899520
CID 159531954
CID 159531954
1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium
CID 140899479
2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium
CID 140899524
1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-8-yl)pyridin-1-ium
CID 140899490
1-methyl-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)quinolin-1-ium
CID 140899468
1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyridin-1-ium
CID 140839454
1,4-dimethyl-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 158807229
1-methyl-2-(1,1,3,3,5-pentamethyl-2H-inden-4-yl)pyridin-1-ium
CID 177075093
2-[5-(3,3-dimethylspiro[1-benzofuran-2,1'-cyclopentane]-6-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 140899414
1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium
CID 155648941
2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051369

Frequently Asked Questions

What is the IUPAC name of CID 140899476?
The IUPAC name of CID 140899476 (CID 140899476) is not available.
What is the SMILES notation for CID 140899476?
The canonical SMILES for CID 140899476 is Cc1ccc2c(c1-c1cccc[n+]1C)OC1(Cc3ccccc3C1)C21CCCCC1.
What is the InChIKey of CID 140899476?
The InChIKey is RTIVJJDYEFRERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30NO/c1-20-13-14-23-26(25(20)24-12-6-9-17-29(24)2)30-28(27(23)15-7-3-8-16-27)18-21-10-4-5-11-22(21)19-28/h4-6,9-14,17H,3,7-8,15-16,18-19H2,1-2H3/q+1.
What are the key properties of CID 140899476?
CID 140899476 has a molecular weight of 396.55 g/mol, XLogP of 5.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140899476 is sourced from PubChem (CID 140899476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).