3a-(3-methoxyphenyl)-1,1-dimethyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-ium

C17H26NO+ — CID 12838432

IUPAC3a-(3-methoxyphenyl)-1,1-dimethyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-ium
SMILESCOc1cccc(C23CCCCC2[N+](C)(C)CC3)c1
InChIInChI=1S/C17H26NO/c1-18(2)12-11-17(10-5-4-9-16(17)18)14-7-6-8-15(13-14)19-3/h6-8,13,16H,4-5,9-12H2,1-3H3/q+1
InChIKeyUNVGUPKKDPYGFX-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.36
Rot. Bonds2

About 3a-(3-methoxyphenyl)-1,1-dimethyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-ium

3a-(3-methoxyphenyl)-1,1-dimethyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-ium (PubChem CID 12838432) has the molecular formula C17H26NO+ and a molecular weight of 260.40 g/mol. Its IUPAC name is 3a-(3-methoxyphenyl)-1,1-dimethyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-ium.

Molecular Properties

Compound Name3a-(3-methoxyphenyl)-1,1-dimethyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-ium
PubChem CID12838432
Molecular FormulaC17H26NO+
Molecular Weight260.40 g/mol
Exact Mass260.20
IUPAC Name3a-(3-methoxyphenyl)-1,1-dimethyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-ium
SMILESCOc1cccc(C23CCCCC2[N+](C)(C)CC3)c1
InChIInChI=1S/C17H26NO/c1-18(2)12-11-17(10-5-4-9-16(17)18)14-7-6-8-15(13-14)19-3/h6-8,13,16H,4-5,9-12H2,1-3H3/q+1
InChIKeyUNVGUPKKDPYGFX-UHFFFAOYSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3a-(3-methoxyphenyl)-1,1-dimethyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-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

(4aS,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 13107984
10-methoxy-7,7-dimethyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrol-7-ium iodide
CID 90661549
trans-(1R,2R)-2-(3-methoxyphenyl)-2-methylcyclohexan-1-amine
CID 121227280
5a-(3-methoxyphenyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepin-3-one
CID 21330649
1-methoxy-3-[1,4,4-tris(3-methoxyphenyl)cyclohexyl]benzene
CID 23534042
2-tert-butyl-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 60794931
(5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one
CID 70607710
1-(3-methoxyphenyl)-7-methyl-6-azabicyclo[3.2.1]octane;hydrobromide
CID 3045730
(5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one
CID 86736363
1-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanamine oxide
CID 22016064
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
1-(3-methoxyphenyl)cyclopentane-1-carbonitrile
CID 15030110

Frequently Asked Questions

What is the IUPAC name of 3a-(3-methoxyphenyl)-1,1-dimethyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-ium?
The IUPAC name of 3a-(3-methoxyphenyl)-1,1-dimethyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-ium (CID 12838432) is 3a-(3-methoxyphenyl)-1,1-dimethyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-ium.
What is the SMILES notation for 3a-(3-methoxyphenyl)-1,1-dimethyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-ium?
The canonical SMILES for 3a-(3-methoxyphenyl)-1,1-dimethyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-ium is COc1cccc(C23CCCCC2[N+](C)(C)CC3)c1.
What is the InChIKey of 3a-(3-methoxyphenyl)-1,1-dimethyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-ium?
The InChIKey is UNVGUPKKDPYGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26NO/c1-18(2)12-11-17(10-5-4-9-16(17)18)14-7-6-8-15(13-14)19-3/h6-8,13,16H,4-5,9-12H2,1-3H3/q+1.
What are the key properties of 3a-(3-methoxyphenyl)-1,1-dimethyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-ium?
3a-(3-methoxyphenyl)-1,1-dimethyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-ium has a molecular weight of 260.40 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(3-methoxyphenyl)-1,1-dimethyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-ium is sourced from PubChem (CID 12838432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).