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

C19H30IN — CID 71331419

IUPAC2,3,3-trimethyl-1-octylindol-1-ium iodide
SMILESCCCCCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C19H30N.HI/c1-5-6-7-8-9-12-15-20-16(2)19(3,4)17-13-10-11-14-18(17)20;/h10-11,13-14H,5-9,12,15H2,1-4H3;1H/q+1;/p-1
InChIKeyMBWGRQOOHLKDQN-UHFFFAOYSA-M
MW399.36 g/mol
LogP2.45
Rot. Bonds7

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

2,3,3-trimethyl-1-octylindol-1-ium iodide (PubChem CID 71331419) has the molecular formula C19H30IN and a molecular weight of 399.36 g/mol. Its IUPAC name is 2,3,3-trimethyl-1-octylindol-1-ium iodide.

Molecular Properties

Compound Name2,3,3-trimethyl-1-octylindol-1-ium iodide
PubChem CID71331419
Molecular FormulaC19H30IN
Molecular Weight399.36 g/mol
Exact Mass399.14
IUPAC Name2,3,3-trimethyl-1-octylindol-1-ium iodide
SMILESCCCCCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C19H30N.HI/c1-5-6-7-8-9-12-15-20-16(2)19(3,4)17-13-10-11-14-18(17)20;/h10-11,13-14H,5-9,12,15H2,1-4H3;1H/q+1;/p-1
InChIKeyMBWGRQOOHLKDQN-UHFFFAOYSA-M
XLogP2.45
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 52.45
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 2,3,3-trimethyl-1-octylindol-1-ium iodide?
The IUPAC name of 2,3,3-trimethyl-1-octylindol-1-ium iodide (CID 71331419) is 2,3,3-trimethyl-1-octylindol-1-ium iodide.
What is the SMILES notation for 2,3,3-trimethyl-1-octylindol-1-ium iodide?
The canonical SMILES for 2,3,3-trimethyl-1-octylindol-1-ium iodide is CCCCCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-].
What is the InChIKey of 2,3,3-trimethyl-1-octylindol-1-ium iodide?
The InChIKey is MBWGRQOOHLKDQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H30N.HI/c1-5-6-7-8-9-12-15-20-16(2)19(3,4)17-13-10-11-14-18(17)20;/h10-11,13-14H,5-9,12,15H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2,3,3-trimethyl-1-octylindol-1-ium iodide?
2,3,3-trimethyl-1-octylindol-1-ium iodide has a molecular weight of 399.36 g/mol, XLogP of 2.45, 7 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-octylindol-1-ium iodide is sourced from PubChem (CID 71331419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).