5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol

C16H24NO+ — CID 20650907

IUPAC5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol
SMILESCC1=[N+](CCCCCO)c2ccccc2C1(C)C
InChIInChI=1S/C16H24NO/c1-13-16(2,3)14-9-5-6-10-15(14)17(13)11-7-4-8-12-18/h5-6,9-10,18H,4,7-8,11-12H2,1-3H3/q+1
InChIKeyIZSFNCDUULFDGJ-UHFFFAOYSA-N
MW246.37 g/mol
LogP3.25
Rot. Bonds5

About 5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol

5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol (PubChem CID 20650907) has the molecular formula C16H24NO+ and a molecular weight of 246.37 g/mol. Its IUPAC name is 5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol.

Molecular Properties

Compound Name5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol
PubChem CID20650907
Molecular FormulaC16H24NO+
Molecular Weight246.37 g/mol
Exact Mass246.19
IUPAC Name5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol
SMILESCC1=[N+](CCCCCO)c2ccccc2C1(C)C
InChIInChI=1S/C16H24NO/c1-13-16(2,3)14-9-5-6-10-15(14)17(13)11-7-4-8-12-18/h5-6,9-10,18H,4,7-8,11-12H2,1-3H3/q+1
InChIKeyIZSFNCDUULFDGJ-UHFFFAOYSA-N
XLogP3.25
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol 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

2,3,3-trimethyl-1-octadecylindol-1-ium iodide
CID 10875210
2,3,3-trimethyl-1-octylindol-1-ium iodide
CID 71331419
1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium
CID 71344270
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
CID 68533817
1-butyl-2,3,3-trimethylindol-1-ium bromide
CID 71698932
methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide
CID 159882637
ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate
CID 59310591
5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol
CID 20650910
ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide
CID 12039338
4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol
CID 126720628
N-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide
CID 11188805
sulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid
CID 158692995

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol?
The IUPAC name of 5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol (CID 20650907) is 5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol.
What is the SMILES notation for 5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol?
The canonical SMILES for 5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol is CC1=[N+](CCCCCO)c2ccccc2C1(C)C.
What is the InChIKey of 5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol?
The InChIKey is IZSFNCDUULFDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24NO/c1-13-16(2,3)14-9-5-6-10-15(14)17(13)11-7-4-8-12-18/h5-6,9-10,18H,4,7-8,11-12H2,1-3H3/q+1.
What are the key properties of 5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol?
5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol has a molecular weight of 246.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol is sourced from PubChem (CID 20650907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).