CID 140869155

C42H41N2O+ — CID 140869155

IUPAC—
SMILESCc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc3c(c2)C2(CCCCC2)c2ccccc2C32CCCCC2)cc[n+]1C
InChIInChI=1S/C42H41N2O/c1-28-15-17-31-32-12-11-24-43-40(32)45-39(31)38(28)37-27-30(19-25-44(37)2)29-16-18-35-36(26-29)42(22-9-4-10-23-42)34-14-6-5-13-33(34)41(35)20-7-3-8-21-41/h5-6,11-19,24-27H,3-4,7-10,20-23H2,1-2H3/q+1
InChIKeyUUYWSKDVVLTONM-UHFFFAOYSA-N
MW589.80 g/mol
LogP10.26
Rot. Bonds2

About CID 140869155

CID 140869155 (PubChem CID 140869155) has the molecular formula C42H41N2O+ and a molecular weight of 589.80 g/mol.

Molecular Properties

Compound NameCID 140869155
PubChem CID140869155
Molecular FormulaC42H41N2O+
Molecular Weight589.80 g/mol
Exact Mass589.32
IUPAC Name—
SMILESCc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc3c(c2)C2(CCCCC2)c2ccccc2C32CCCCC2)cc[n+]1C
InChIInChI=1S/C42H41N2O/c1-28-15-17-31-32-12-11-24-43-40(32)45-39(31)38(28)37-27-30(19-25-44(37)2)29-16-18-35-36(26-29)42(22-9-4-10-23-42)34-14-6-5-13-33(34)41(35)20-7-3-8-21-41/h5-6,11-19,24-27H,3-4,7-10,20-23H2,1-2H3/q+1
InChIKeyUUYWSKDVVLTONM-UHFFFAOYSA-N
XLogP10.26
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 140869155 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

8-[4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 140869192
CID 162140769
CID 162140769
7-methyl-6-[1-methyl-4-[10-methyl-10-(trideuteriomethyl)spiro[anthracene-9,1'-cyclopentane]-2-yl]pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine
CID 158869155
7-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 160576700
8-[4-[4-fluoro-3-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 157449946
7-methyl-8-(1-methyl-5-pyridin-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140777913
1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium
CID 155648941
2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 147431002
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
CID 123854314
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium
CID 157188990
8-[4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-5-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 161091571
9-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 140827763

Frequently Asked Questions

What is the IUPAC name of CID 140869155?
The IUPAC name of CID 140869155 (CID 140869155) is not available.
What is the SMILES notation for CID 140869155?
The canonical SMILES for CID 140869155 is Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc3c(c2)C2(CCCCC2)c2ccccc2C32CCCCC2)cc[n+]1C.
What is the InChIKey of CID 140869155?
The InChIKey is UUYWSKDVVLTONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N2O/c1-28-15-17-31-32-12-11-24-43-40(32)45-39(31)38(28)37-27-30(19-25-44(37)2)29-16-18-35-36(26-29)42(22-9-4-10-23-42)34-14-6-5-13-33(34)41(35)20-7-3-8-21-41/h5-6,11-19,24-27H,3-4,7-10,20-23H2,1-2H3/q+1.
What are the key properties of CID 140869155?
CID 140869155 has a molecular weight of 589.80 g/mol, XLogP of 10.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140869155 is sourced from PubChem (CID 140869155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).