7-methoxy-16,17,18,19-tetrahydro-3H-yohimban-13-ium

C20H19N2O+ — CID 101358504

IUPAC7-methoxy-16,17,18,19-tetrahydro-3H-yohimban-13-ium
SMILESCOc1ccc2[nH]c3c(cc[n+]4cc5c(cc34)CCCC5)c2c1
InChIInChI=1S/C20H18N2O/c1-23-15-6-7-18-17(11-15)16-8-9-22-12-14-5-3-2-4-13(14)10-19(22)20(16)21-18/h6-12H,2-5H2,1H3/p+1
InChIKeyBFNULTKMINJXNG-UHFFFAOYSA-O
MW303.39 g/mol
LogP3.95
Rot. Bonds1

About 7-methoxy-16,17,18,19-tetrahydro-3H-yohimban-13-ium

7-methoxy-16,17,18,19-tetrahydro-3H-yohimban-13-ium (PubChem CID 101358504) has the molecular formula C20H19N2O+ and a molecular weight of 303.39 g/mol. Its IUPAC name is 7-methoxy-16,17,18,19-tetrahydro-3H-yohimban-13-ium.

Molecular Properties

Compound Name7-methoxy-16,17,18,19-tetrahydro-3H-yohimban-13-ium
PubChem CID101358504
Molecular FormulaC20H19N2O+
Molecular Weight303.39 g/mol
Exact Mass303.15
IUPAC Name7-methoxy-16,17,18,19-tetrahydro-3H-yohimban-13-ium
SMILESCOc1ccc2[nH]c3c(cc[n+]4cc5c(cc34)CCCC5)c2c1
InChIInChI=1S/C20H18N2O/c1-23-15-6-7-18-17(11-15)16-8-9-22-12-14-5-3-2-4-13(14)10-19(22)20(16)21-18/h6-12H,2-5H2,1H3/p+1
InChIKeyBFNULTKMINJXNG-UHFFFAOYSA-O
XLogP3.95
TPSA29.12 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-methoxy-16,17,18,19-tetrahydro-3H-yohimban-13-ium 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

2,3-diethyl-10-methoxy-12H-indolo[2,3-a]quinolizin-5-ium
CID 10620094
8-methoxy-1,2,3,5-tetrahydrocyclopenta[b]acridin-10-one
CID 15309879
7-methoxy-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
CID 24774105
3-chloro-8-methoxy-11,12-dihydroindolo[2,3-a]carbazole
CID 10758096
3-fluoro-6-methoxy-9H-carbazole
CID 171714917
1-(3,4-dihydro-2H-pyrrol-5-yl)-6-methoxy-9H-pyrido[3,4-b]indole
CID 134849305
6-methoxy-3,3-dimethyl-1,2,4,9-tetrahydrocarbazole
CID 65335451
2-methoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one
CID 12673419
6-methoxy-9H-carbazol-3-ol
CID 142959347
3-chloro-1,6-dimethoxy-9H-carbazole
CID 171714846
10-methoxy-3-methyl-7H-pyrido[3,4-c]carbazol-3-ium
CID 15921293
1-(furan-2-yl)-6-methoxy-2-[(4-methylphenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide
CID 155559476

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-16,17,18,19-tetrahydro-3H-yohimban-13-ium?
The IUPAC name of 7-methoxy-16,17,18,19-tetrahydro-3H-yohimban-13-ium (CID 101358504) is 7-methoxy-16,17,18,19-tetrahydro-3H-yohimban-13-ium.
What is the SMILES notation for 7-methoxy-16,17,18,19-tetrahydro-3H-yohimban-13-ium?
The canonical SMILES for 7-methoxy-16,17,18,19-tetrahydro-3H-yohimban-13-ium is COc1ccc2[nH]c3c(cc[n+]4cc5c(cc34)CCCC5)c2c1.
What is the InChIKey of 7-methoxy-16,17,18,19-tetrahydro-3H-yohimban-13-ium?
The InChIKey is BFNULTKMINJXNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18N2O/c1-23-15-6-7-18-17(11-15)16-8-9-22-12-14-5-3-2-4-13(14)10-19(22)20(16)21-18/h6-12H,2-5H2,1H3/p+1.
What are the key properties of 7-methoxy-16,17,18,19-tetrahydro-3H-yohimban-13-ium?
7-methoxy-16,17,18,19-tetrahydro-3H-yohimban-13-ium has a molecular weight of 303.39 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-16,17,18,19-tetrahydro-3H-yohimban-13-ium is sourced from PubChem (CID 101358504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).