[4-[(E)-2-cyanoethenyl]phenyl]-trimethylazanium

C12H15N2+ — CID 122630790

IUPAC[4-[(E)-2-cyanoethenyl]phenyl]-trimethylazanium
SMILESC[N+](C)(C)c1ccc(/C=C/C#N)cc1
InChIInChI=1S/C12H15N2/c1-14(2,3)12-8-6-11(7-9-12)5-4-10-13/h4-9H,1-3H3/q+1/b5-4+
InChIKeyALMWCXBMZWLELB-SNAWJCMRSA-N
MW187.27 g/mol
LogP2.42
Rot. Bonds2

About [4-[(E)-2-cyanoethenyl]phenyl]-trimethylazanium

[4-[(E)-2-cyanoethenyl]phenyl]-trimethylazanium (PubChem CID 122630790) has the molecular formula C12H15N2+ and a molecular weight of 187.27 g/mol. Its IUPAC name is [4-[(E)-2-cyanoethenyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[(E)-2-cyanoethenyl]phenyl]-trimethylazanium
PubChem CID122630790
Molecular FormulaC12H15N2+
Molecular Weight187.27 g/mol
Exact Mass187.12
IUPAC Name[4-[(E)-2-cyanoethenyl]phenyl]-trimethylazanium
SMILESC[N+](C)(C)c1ccc(/C=C/C#N)cc1
InChIInChI=1S/C12H15N2/c1-14(2,3)12-8-6-11(7-9-12)5-4-10-13/h4-9H,1-3H3/q+1/b5-4+
InChIKeyALMWCXBMZWLELB-SNAWJCMRSA-N
XLogP2.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 52.42
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyanoethenyl]phenyl]-trimethylazanium?
The IUPAC name of [4-[(E)-2-cyanoethenyl]phenyl]-trimethylazanium (CID 122630790) is [4-[(E)-2-cyanoethenyl]phenyl]-trimethylazanium.
What is the SMILES notation for [4-[(E)-2-cyanoethenyl]phenyl]-trimethylazanium?
The canonical SMILES for [4-[(E)-2-cyanoethenyl]phenyl]-trimethylazanium is C[N+](C)(C)c1ccc(/C=C/C#N)cc1.
What is the InChIKey of [4-[(E)-2-cyanoethenyl]phenyl]-trimethylazanium?
The InChIKey is ALMWCXBMZWLELB-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H15N2/c1-14(2,3)12-8-6-11(7-9-12)5-4-10-13/h4-9H,1-3H3/q+1/b5-4+.
What are the key properties of [4-[(E)-2-cyanoethenyl]phenyl]-trimethylazanium?
[4-[(E)-2-cyanoethenyl]phenyl]-trimethylazanium has a molecular weight of 187.27 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyanoethenyl]phenyl]-trimethylazanium is sourced from PubChem (CID 122630790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).