[(E)-3-cyano-2-phenylprop-1-enyl]-trimethylazanium iodide

C13H17IN2 — CID 14174215

IUPAC[(E)-3-cyano-2-phenylprop-1-enyl]-trimethylazanium iodide
SMILESC[N+](C)(C)/C=C(\CC#N)c1ccccc1.[I-]
InChIInChI=1S/C13H17N2.HI/c1-15(2,3)11-13(9-10-14)12-7-5-4-6-8-12;/h4-8,11H,9H2,1-3H3;1H/q+1;/p-1/b13-11+;
InChIKeyMLHOFAPKSPIOHH-BNSHTTSQSA-M
MW328.20 g/mol
LogP-0.35
Rot. Bonds3

About [(E)-3-cyano-2-phenylprop-1-enyl]-trimethylazanium iodide

[(E)-3-cyano-2-phenylprop-1-enyl]-trimethylazanium iodide (PubChem CID 14174215) has the molecular formula C13H17IN2 and a molecular weight of 328.20 g/mol. Its IUPAC name is [(E)-3-cyano-2-phenylprop-1-enyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[(E)-3-cyano-2-phenylprop-1-enyl]-trimethylazanium iodide
PubChem CID14174215
Molecular FormulaC13H17IN2
Molecular Weight328.20 g/mol
Exact Mass328.04
IUPAC Name[(E)-3-cyano-2-phenylprop-1-enyl]-trimethylazanium iodide
SMILESC[N+](C)(C)/C=C(\CC#N)c1ccccc1.[I-]
InChIInChI=1S/C13H17N2.HI/c1-15(2,3)11-13(9-10-14)12-7-5-4-6-8-12;/h4-8,11H,9H2,1-3H3;1H/q+1;/p-1/b13-11+;
InChIKeyMLHOFAPKSPIOHH-BNSHTTSQSA-M
XLogP-0.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(E)-4-ethylsulfanyl-3-phenylbut-3-enenitrile
CID 13330146
lithium [(E)-2-cyano-1-phenylethenyl]azanide
CID 101430283
CID 88763605
CID 88763605
(E)-4-methoxy-3-phenylbut-2-enenitrile
CID 103465888
actinium;1-phenylprop-1-enylazanide
CID 157123546
(Z)-2-phenylbut-1-en-1-amine
CID 142213019
(Z)-4-methoxy-4-phenylbut-3-enenitrile
CID 13065937
(Z)-2-methylidene-3-phenylhex-3-enenitrile
CID 167310558
(2-cyanoacetyl) benzoate
CID 91061587
2-[(2-oxo-1-phenylethylidene)amino]oxyacetonitrile
CID 91402922
2-[(Z)-(2-oxo-1-phenylethylidene)amino]oxyacetonitrile
CID 173016400
1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide
CID 174526746

Frequently Asked Questions

What is the IUPAC name of [(E)-3-cyano-2-phenylprop-1-enyl]-trimethylazanium iodide?
The IUPAC name of [(E)-3-cyano-2-phenylprop-1-enyl]-trimethylazanium iodide (CID 14174215) is [(E)-3-cyano-2-phenylprop-1-enyl]-trimethylazanium iodide.
What is the SMILES notation for [(E)-3-cyano-2-phenylprop-1-enyl]-trimethylazanium iodide?
The canonical SMILES for [(E)-3-cyano-2-phenylprop-1-enyl]-trimethylazanium iodide is C[N+](C)(C)/C=C(\CC#N)c1ccccc1.[I-].
What is the InChIKey of [(E)-3-cyano-2-phenylprop-1-enyl]-trimethylazanium iodide?
The InChIKey is MLHOFAPKSPIOHH-BNSHTTSQSA-M. The full InChI is InChI=1S/C13H17N2.HI/c1-15(2,3)11-13(9-10-14)12-7-5-4-6-8-12;/h4-8,11H,9H2,1-3H3;1H/q+1;/p-1/b13-11+;.
What are the key properties of [(E)-3-cyano-2-phenylprop-1-enyl]-trimethylazanium iodide?
[(E)-3-cyano-2-phenylprop-1-enyl]-trimethylazanium iodide has a molecular weight of 328.20 g/mol, XLogP of -0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-cyano-2-phenylprop-1-enyl]-trimethylazanium iodide is sourced from PubChem (CID 14174215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).