1-decyl-2,3,3-trimethylindol-1-ium iodide

C21H34IN — CID 71699116

IUPAC1-decyl-2,3,3-trimethylindol-1-ium iodide
SMILESCCCCCCCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C21H34N.HI/c1-5-6-7-8-9-10-11-14-17-22-18(2)21(3,4)19-15-12-13-16-20(19)22;/h12-13,15-16H,5-11,14,17H2,1-4H3;1H/q+1;/p-1
InChIKeyUZUUOGMDSQIQBM-UHFFFAOYSA-M
MW427.41 g/mol
LogP3.23
Rot. Bonds9

About 1-decyl-2,3,3-trimethylindol-1-ium iodide

1-decyl-2,3,3-trimethylindol-1-ium iodide (PubChem CID 71699116) has the molecular formula C21H34IN and a molecular weight of 427.41 g/mol. Its IUPAC name is 1-decyl-2,3,3-trimethylindol-1-ium iodide.

Molecular Properties

Compound Name1-decyl-2,3,3-trimethylindol-1-ium iodide
PubChem CID71699116
Molecular FormulaC21H34IN
Molecular Weight427.41 g/mol
Exact Mass427.17
IUPAC Name1-decyl-2,3,3-trimethylindol-1-ium iodide
SMILESCCCCCCCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C21H34N.HI/c1-5-6-7-8-9-10-11-14-17-22-18(2)21(3,4)19-15-12-13-16-20(19)22;/h12-13,15-16H,5-11,14,17H2,1-4H3;1H/q+1;/p-1
InChIKeyUZUUOGMDSQIQBM-UHFFFAOYSA-M
XLogP3.23
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of 1-decyl-2,3,3-trimethylindol-1-ium iodide?
The IUPAC name of 1-decyl-2,3,3-trimethylindol-1-ium iodide (CID 71699116) is 1-decyl-2,3,3-trimethylindol-1-ium iodide.
What is the SMILES notation for 1-decyl-2,3,3-trimethylindol-1-ium iodide?
The canonical SMILES for 1-decyl-2,3,3-trimethylindol-1-ium iodide is CCCCCCCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-].
What is the InChIKey of 1-decyl-2,3,3-trimethylindol-1-ium iodide?
The InChIKey is UZUUOGMDSQIQBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H34N.HI/c1-5-6-7-8-9-10-11-14-17-22-18(2)21(3,4)19-15-12-13-16-20(19)22;/h12-13,15-16H,5-11,14,17H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-decyl-2,3,3-trimethylindol-1-ium iodide?
1-decyl-2,3,3-trimethylindol-1-ium iodide has a molecular weight of 427.41 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-2,3,3-trimethylindol-1-ium iodide is sourced from PubChem (CID 71699116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).