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

C16H24IN — CID 71699032

IUPAC2,3,3-trimethyl-1-pentylindol-1-ium iodide
SMILESCCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C16H24N.HI/c1-5-6-9-12-17-13(2)16(3,4)14-10-7-8-11-15(14)17;/h7-8,10-11H,5-6,9,12H2,1-4H3;1H/q+1;/p-1
InChIKeyBGXBTCCQNWHZSJ-UHFFFAOYSA-M
MW357.28 g/mol
LogP1.28
Rot. Bonds4

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

2,3,3-trimethyl-1-pentylindol-1-ium iodide (PubChem CID 71699032) has the molecular formula C16H24IN and a molecular weight of 357.28 g/mol. Its IUPAC name is 2,3,3-trimethyl-1-pentylindol-1-ium iodide.

Molecular Properties

Compound Name2,3,3-trimethyl-1-pentylindol-1-ium iodide
PubChem CID71699032
Molecular FormulaC16H24IN
Molecular Weight357.28 g/mol
Exact Mass357.10
IUPAC Name2,3,3-trimethyl-1-pentylindol-1-ium iodide
SMILESCCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C16H24N.HI/c1-5-6-9-12-17-13(2)16(3,4)14-10-7-8-11-15(14)17;/h7-8,10-11H,5-6,9,12H2,1-4H3;1H/q+1;/p-1
InChIKeyBGXBTCCQNWHZSJ-UHFFFAOYSA-M
XLogP1.28
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 51.28
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

1,3,3-Trimethyl-2-methyleneindoline
CID 8351
Basic Red 13
CID 6433371
3H-Indole, 2,3,3-trimethyl-
CID 15427
3H-Indolium, 1,2,3,3-tetramethyl-, iodide (1:1)
CID 79454
3H-Indolium, 2-(7-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3,5-heptatrien-1-yl)-1,3,3-trimethyl-, perchlorate (1:1)
CID 5702731
1,1'-Diethyl-3,3,3',3'-tetramethylindocarbocyanine Iodide
CID 16212367
2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)prop-1-enyl]-1,3,3-trimethyl-3H-indolium chloride
CID 6540442
Benzenamine, N,N-diethyl-2-methyl-
CID 69075
Basic Violet 16
CID 6433480
(1-Benzyl-1H-quinolin-4-ylidene)-pentyl-amine
CID 656767
1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indolium
CID 5982226
Cs-8080
CID 16212738

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-1-pentylindol-1-ium iodide?
The IUPAC name of 2,3,3-trimethyl-1-pentylindol-1-ium iodide (CID 71699032) is 2,3,3-trimethyl-1-pentylindol-1-ium iodide.
What is the SMILES notation for 2,3,3-trimethyl-1-pentylindol-1-ium iodide?
The canonical SMILES for 2,3,3-trimethyl-1-pentylindol-1-ium iodide is CCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-].
What is the InChIKey of 2,3,3-trimethyl-1-pentylindol-1-ium iodide?
The InChIKey is BGXBTCCQNWHZSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24N.HI/c1-5-6-9-12-17-13(2)16(3,4)14-10-7-8-11-15(14)17;/h7-8,10-11H,5-6,9,12H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2,3,3-trimethyl-1-pentylindol-1-ium iodide?
2,3,3-trimethyl-1-pentylindol-1-ium iodide has a molecular weight of 357.28 g/mol, XLogP of 1.28, 4 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-pentylindol-1-ium iodide is sourced from PubChem (CID 71699032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).