[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]-2,2-dimethylpropyl]-trimethylazanium

C24H30N3O+ — CID 90887107

IUPAC[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]-2,2-dimethylpropyl]-trimethylazanium
SMILESCC(C)(CNC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)C[N+](C)(C)C
InChIInChI=1S/C24H29N3O/c1-24(2,18-27(3,4)5)17-26-23(28)21(16-25)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15H,17-18H2,1-5H3/p+1
InChIKeyQPSXJAFMPXNXMS-UHFFFAOYSA-O
MW376.52 g/mol
LogP3.86
Rot. Bonds7

About [3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]-2,2-dimethylpropyl]-trimethylazanium

[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]-2,2-dimethylpropyl]-trimethylazanium (PubChem CID 90887107) has the molecular formula C24H30N3O+ and a molecular weight of 376.52 g/mol. Its IUPAC name is [3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]-2,2-dimethylpropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]-2,2-dimethylpropyl]-trimethylazanium
PubChem CID90887107
Molecular FormulaC24H30N3O+
Molecular Weight376.52 g/mol
Exact Mass376.24
IUPAC Name[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]-2,2-dimethylpropyl]-trimethylazanium
SMILESCC(C)(CNC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)C[N+](C)(C)C
InChIInChI=1S/C24H29N3O/c1-24(2,18-27(3,4)5)17-26-23(28)21(16-25)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15H,17-18H2,1-5H3/p+1
InChIKeyQPSXJAFMPXNXMS-UHFFFAOYSA-O
XLogP3.86
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]-2,2-dimethylpropyl]-trimethylazanium?
The IUPAC name of [3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]-2,2-dimethylpropyl]-trimethylazanium (CID 90887107) is [3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]-2,2-dimethylpropyl]-trimethylazanium.
What is the SMILES notation for [3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]-2,2-dimethylpropyl]-trimethylazanium?
The canonical SMILES for [3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]-2,2-dimethylpropyl]-trimethylazanium is CC(C)(CNC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)C[N+](C)(C)C.
What is the InChIKey of [3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]-2,2-dimethylpropyl]-trimethylazanium?
The InChIKey is QPSXJAFMPXNXMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N3O/c1-24(2,18-27(3,4)5)17-26-23(28)21(16-25)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15H,17-18H2,1-5H3/p+1.
What are the key properties of [3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]-2,2-dimethylpropyl]-trimethylazanium?
[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]-2,2-dimethylpropyl]-trimethylazanium has a molecular weight of 376.52 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]-2,2-dimethylpropyl]-trimethylazanium is sourced from PubChem (CID 90887107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).