2,3,3-trimethyl-1-octadecylindol-1-ium iodide

C29H50IN — CID 10875210

IUPAC2,3,3-trimethyl-1-octadecylindol-1-ium iodide
SMILESCCCCCCCCCCCCCCCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C29H50N.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-30-26(2)29(3,4)27-23-20-21-24-28(27)30;/h20-21,23-24H,5-19,22,25H2,1-4H3;1H/q+1;/p-1
InChIKeyKQZMCGJLGPJJHX-UHFFFAOYSA-M
MW539.63 g/mol
LogP6.35
Rot. Bonds17

About 2,3,3-trimethyl-1-octadecylindol-1-ium iodide

2,3,3-trimethyl-1-octadecylindol-1-ium iodide (PubChem CID 10875210) has the molecular formula C29H50IN and a molecular weight of 539.63 g/mol. Its IUPAC name is 2,3,3-trimethyl-1-octadecylindol-1-ium iodide.

Molecular Properties

Compound Name2,3,3-trimethyl-1-octadecylindol-1-ium iodide
PubChem CID10875210
Molecular FormulaC29H50IN
Molecular Weight539.63 g/mol
Exact Mass539.30
IUPAC Name2,3,3-trimethyl-1-octadecylindol-1-ium iodide
SMILESCCCCCCCCCCCCCCCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C29H50N.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-30-26(2)29(3,4)27-23-20-21-24-28(27)30;/h20-21,23-24H,5-19,22,25H2,1-4H3;1H/q+1;/p-1
InChIKeyKQZMCGJLGPJJHX-UHFFFAOYSA-M
XLogP6.35
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.35
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'}

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Related Compounds

2,3,3-trimethyl-1-octylindol-1-ium iodide
CID 71331419
1-butyl-2,3,3-trimethylindol-1-ium bromide
CID 71698932
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
3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide
CID 10424688
3-decyl-1-hexyl-2-methyl-3-octylindol-1-ium iodide
CID 139451051
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
CID 68533817
ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate
CID 59310591
methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide
CID 159882637
ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide
CID 12039338
3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium
CID 23558525
1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium
CID 11385361

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-1-octadecylindol-1-ium iodide?
The IUPAC name of 2,3,3-trimethyl-1-octadecylindol-1-ium iodide (CID 10875210) is 2,3,3-trimethyl-1-octadecylindol-1-ium iodide.
What is the SMILES notation for 2,3,3-trimethyl-1-octadecylindol-1-ium iodide?
The canonical SMILES for 2,3,3-trimethyl-1-octadecylindol-1-ium iodide is CCCCCCCCCCCCCCCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-].
What is the InChIKey of 2,3,3-trimethyl-1-octadecylindol-1-ium iodide?
The InChIKey is KQZMCGJLGPJJHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H50N.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-30-26(2)29(3,4)27-23-20-21-24-28(27)30;/h20-21,23-24H,5-19,22,25H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2,3,3-trimethyl-1-octadecylindol-1-ium iodide?
2,3,3-trimethyl-1-octadecylindol-1-ium iodide has a molecular weight of 539.63 g/mol, XLogP of 6.35, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-1-octadecylindol-1-ium iodide is sourced from PubChem (CID 10875210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).