3-decyl-1-hexyl-2-methyl-3-octylindol-1-ium iodide

C33H58IN — CID 139451051

IUPAC3-decyl-1-hexyl-2-methyl-3-octylindol-1-ium iodide
SMILESCCCCCCCCCCC1(CCCCCCCC)C(C)=[N+](CCCCCC)c2ccccc21.[I-]
InChIInChI=1S/C33H58N.HI/c1-5-8-11-14-16-17-19-23-28-33(27-22-18-15-12-9-6-2)30(4)34(29-24-13-10-7-3)32-26-21-20-25-31(32)33;/h20-21,25-26H,5-19,22-24,27-29H2,1-4H3;1H/q+1;/p-1
InChIKeyNKSREXDQABHYEJ-UHFFFAOYSA-M
MW595.74 g/mol
LogP7.91
Rot. Bonds21

About 3-decyl-1-hexyl-2-methyl-3-octylindol-1-ium iodide

3-decyl-1-hexyl-2-methyl-3-octylindol-1-ium iodide (PubChem CID 139451051) has the molecular formula C33H58IN and a molecular weight of 595.74 g/mol. Its IUPAC name is 3-decyl-1-hexyl-2-methyl-3-octylindol-1-ium iodide.

Molecular Properties

Compound Name3-decyl-1-hexyl-2-methyl-3-octylindol-1-ium iodide
PubChem CID139451051
Molecular FormulaC33H58IN
Molecular Weight595.74 g/mol
Exact Mass595.36
IUPAC Name3-decyl-1-hexyl-2-methyl-3-octylindol-1-ium iodide
SMILESCCCCCCCCCCC1(CCCCCCCC)C(C)=[N+](CCCCCC)c2ccccc21.[I-]
InChIInChI=1S/C33H58N.HI/c1-5-8-11-14-16-17-19-23-28-33(27-22-18-15-12-9-6-2)30(4)34(29-24-13-10-7-3)32-26-21-20-25-31(32)33;/h20-21,25-26H,5-19,22-24,27-29H2,1-4H3;1H/q+1;/p-1
InChIKeyNKSREXDQABHYEJ-UHFFFAOYSA-M
XLogP7.91
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-decyl-1-hexyl-2-methyl-3-octylindol-1-ium iodide 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-butyl-2,3,3-trimethylindol-1-ium bromide
CID 71698932
3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 147781171
5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol
CID 20650907
1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium
CID 71344270
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
CID 68533817
3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide
CID 10424688
3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 89409626
3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium
CID 23558525

Frequently Asked Questions

What is the IUPAC name of 3-decyl-1-hexyl-2-methyl-3-octylindol-1-ium iodide?
The IUPAC name of 3-decyl-1-hexyl-2-methyl-3-octylindol-1-ium iodide (CID 139451051) is 3-decyl-1-hexyl-2-methyl-3-octylindol-1-ium iodide.
What is the SMILES notation for 3-decyl-1-hexyl-2-methyl-3-octylindol-1-ium iodide?
The canonical SMILES for 3-decyl-1-hexyl-2-methyl-3-octylindol-1-ium iodide is CCCCCCCCCCC1(CCCCCCCC)C(C)=[N+](CCCCCC)c2ccccc21.[I-].
What is the InChIKey of 3-decyl-1-hexyl-2-methyl-3-octylindol-1-ium iodide?
The InChIKey is NKSREXDQABHYEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H58N.HI/c1-5-8-11-14-16-17-19-23-28-33(27-22-18-15-12-9-6-2)30(4)34(29-24-13-10-7-3)32-26-21-20-25-31(32)33;/h20-21,25-26H,5-19,22-24,27-29H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-decyl-1-hexyl-2-methyl-3-octylindol-1-ium iodide?
3-decyl-1-hexyl-2-methyl-3-octylindol-1-ium iodide has a molecular weight of 595.74 g/mol, XLogP of 7.91, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-1-hexyl-2-methyl-3-octylindol-1-ium iodide is sourced from PubChem (CID 139451051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).