1,3,3-trimethyl-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]indol-1-ium iodide

C24H29IN2 — CID 155537394

IUPAC1,3,3-trimethyl-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]indol-1-ium iodide
SMILESC[N+]1=C(/C=C/c2ccc(N3CCCCC3)cc2)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C24H29N2.HI/c1-24(2)21-9-5-6-10-22(21)25(3)23(24)16-13-19-11-14-20(15-12-19)26-17-7-4-8-18-26;/h5-6,9-16H,4,7-8,17-18H2,1-3H3;1H/q+1;/p-1
InChIKeyQVVXUSVODWQFTH-UHFFFAOYSA-M
MW472.41 g/mol
LogP2.40
Rot. Bonds3

About 1,3,3-trimethyl-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]indol-1-ium iodide

1,3,3-trimethyl-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]indol-1-ium iodide (PubChem CID 155537394) has the molecular formula C24H29IN2 and a molecular weight of 472.41 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]indol-1-ium iodide.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]indol-1-ium iodide
PubChem CID155537394
Molecular FormulaC24H29IN2
Molecular Weight472.41 g/mol
Exact Mass472.14
IUPAC Name1,3,3-trimethyl-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]indol-1-ium iodide
SMILESC[N+]1=C(/C=C/c2ccc(N3CCCCC3)cc2)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C24H29N2.HI/c1-24(2)21-9-5-6-10-22(21)25(3)23(24)16-13-19-11-14-20(15-12-19)26-17-7-4-8-18-26;/h5-6,9-16H,4,7-8,17-18H2,1-3H3;1H/q+1;/p-1
InChIKeyQVVXUSVODWQFTH-UHFFFAOYSA-M
XLogP2.40
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Crystal Violet
CID 11057
Malachite Green
CID 11294
Dimetacrine
CID 94280
Gentian violet cation
CID 3468
Malachite green cation
CID 11295
Basic Violet 4
CID 16955
2-(2-(4-((2-Chloroethyl)ethylamino)-o-tolyl)vinyl)-1,3,3-trimethyl-3H-indolium chloride
CID 6538422
Benzenamine, 4,4'-carbonimidoylbis(N,N-diethyl-, hydrochloride (1:1)
CID 80679
Basic Red 13
CID 6433371
Methyl Green
CID 6727
C.I. Solvent Violet 8
CID 164877
3H-Indolium, 1,2,3,3-tetramethyl-, iodide (1:1)
CID 79454

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]indol-1-ium iodide?
The IUPAC name of 1,3,3-trimethyl-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]indol-1-ium iodide (CID 155537394) is 1,3,3-trimethyl-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]indol-1-ium iodide.
What is the SMILES notation for 1,3,3-trimethyl-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]indol-1-ium iodide?
The canonical SMILES for 1,3,3-trimethyl-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]indol-1-ium iodide is C[N+]1=C(/C=C/c2ccc(N3CCCCC3)cc2)C(C)(C)c2ccccc21.[I-].
What is the InChIKey of 1,3,3-trimethyl-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]indol-1-ium iodide?
The InChIKey is QVVXUSVODWQFTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29N2.HI/c1-24(2)21-9-5-6-10-22(21)25(3)23(24)16-13-19-11-14-20(15-12-19)26-17-7-4-8-18-26;/h5-6,9-16H,4,7-8,17-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,3,3-trimethyl-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]indol-1-ium iodide?
1,3,3-trimethyl-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]indol-1-ium iodide has a molecular weight of 472.41 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]indol-1-ium iodide is sourced from PubChem (CID 155537394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).