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

C23H28IN3 — CID 155568699

IUPAC1,3,3-trimethyl-2-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]indol-1-ium iodide
SMILESC[N+]1=C(/C=C/c2ccc(N3CCNCC3)cc2)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C23H28N3.HI/c1-23(2)20-6-4-5-7-21(20)25(3)22(23)13-10-18-8-11-19(12-9-18)26-16-14-24-15-17-26;/h4-13,24H,14-17H2,1-3H3;1H/q+1;/p-1
InChIKeyJOZXYWYRYLKNID-UHFFFAOYSA-M
MW473.40 g/mol
LogP0.82
Rot. Bonds3

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

1,3,3-trimethyl-2-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]indol-1-ium iodide (PubChem CID 155568699) has the molecular formula C23H28IN3 and a molecular weight of 473.40 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]indol-1-ium iodide.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]indol-1-ium iodide
PubChem CID155568699
Molecular FormulaC23H28IN3
Molecular Weight473.40 g/mol
Exact Mass473.13
IUPAC Name1,3,3-trimethyl-2-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]indol-1-ium iodide
SMILESC[N+]1=C(/C=C/c2ccc(N3CCNCC3)cc2)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C23H28N3.HI/c1-23(2)20-6-4-5-7-21(20)25(3)22(23)13-10-18-8-11-19(12-9-18)26-16-14-24-15-17-26;/h4-13,24H,14-17H2,1-3H3;1H/q+1;/p-1
InChIKeyJOZXYWYRYLKNID-UHFFFAOYSA-M
XLogP0.82
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze 1,3,3-trimethyl-2-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]indol-1-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Basic Red 13
CID 6433371
1,1'-Diethyl-3,3,3',3'-tetramethylindocarbocyanine Iodide
CID 16212367
4-((4-(Dimethylamino)phenyl)(4-(methylamino)phenyl)methylidene)-N,N-dimethylcyclohexa-2,5-dien-1-iminium
CID 2724053
Basic Violet 16
CID 6433480
3H-Indolium, 1-ethyl-2,3,3,5-tetramethyl-, iodide (1:1)
CID 110119
1-(2-Diphenyl)piperazine
CID 2737389
1-{4'-Fluoro-[1,1'-biphenyl]-2-yl}piperazine
CID 23133427
1-[2-(2-Methylphenyl)phenyl]piperazine
CID 60196079
3H-Indole, 3,3-dimethyl-2-[2-(4-dimethylaminophenyl)ethenyl]-
CID 5378335
3H-Indolium, 2-(3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1-propen-1-yl)-1,3,3-trimethyl-, iodide (1:1)
CID 117518
Hofmann's Violet
CID 24181402
1,1',3,3,3',3'-Hexamethylindodicarbocyanine iodide
CID 119007

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]indol-1-ium iodide?
The IUPAC name of 1,3,3-trimethyl-2-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]indol-1-ium iodide (CID 155568699) is 1,3,3-trimethyl-2-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]indol-1-ium iodide.
What is the SMILES notation for 1,3,3-trimethyl-2-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]indol-1-ium iodide?
The canonical SMILES for 1,3,3-trimethyl-2-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]indol-1-ium iodide is C[N+]1=C(/C=C/c2ccc(N3CCNCC3)cc2)C(C)(C)c2ccccc21.[I-].
What is the InChIKey of 1,3,3-trimethyl-2-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]indol-1-ium iodide?
The InChIKey is JOZXYWYRYLKNID-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28N3.HI/c1-23(2)20-6-4-5-7-21(20)25(3)22(23)13-10-18-8-11-19(12-9-18)26-16-14-24-15-17-26;/h4-13,24H,14-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,3,3-trimethyl-2-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]indol-1-ium iodide?
1,3,3-trimethyl-2-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]indol-1-ium iodide has a molecular weight of 473.40 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]indol-1-ium iodide is sourced from PubChem (CID 155568699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).