bis[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-dimethylazanium

C40H40N5O2+ — CID 70877101

IUPACbis[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCCNC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)CCCNC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H39N5O2/c1-45(2,27-15-25-43-39(46)35(29-41)37(31-17-7-3-8-18-31)32-19-9-4-10-20-32)28-16-26-44-40(47)36(30-42)38(33-21-11-5-12-22-33)34-23-13-6-14-24-34/h3-14,17-24H,15-16,25-28H2,1-2H3,(H-,43,44,46,47)/p+1
InChIKeyKDYIRJBCTYKPIT-UHFFFAOYSA-O
MW622.79 g/mol
LogP6.13
Rot. Bonds14

About bis[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-dimethylazanium

bis[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-dimethylazanium (PubChem CID 70877101) has the molecular formula C40H40N5O2+ and a molecular weight of 622.79 g/mol. Its IUPAC name is bis[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-dimethylazanium.

Molecular Properties

Compound Namebis[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-dimethylazanium
PubChem CID70877101
Molecular FormulaC40H40N5O2+
Molecular Weight622.79 g/mol
Exact Mass622.32
IUPAC Namebis[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCCNC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)CCCNC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H39N5O2/c1-45(2,27-15-25-43-39(46)35(29-41)37(31-17-7-3-8-18-31)32-19-9-4-10-20-32)28-16-26-44-40(47)36(30-42)38(33-21-11-5-12-22-33)34-23-13-6-14-24-34/h3-14,17-24H,15-16,25-28H2,1-2H3,(H-,43,44,46,47)/p+1
InChIKeyKDYIRJBCTYKPIT-UHFFFAOYSA-O
XLogP6.13
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.79
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-dimethylazanium with MolForge

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Related Compounds

2-cyano-N-[3-[4-[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]propyl]-3,3-diphenylprop-2-enamide
CID 70877087
[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]-2,2-dimethylpropyl]-trimethylazanium
CID 90887107
2-cyano-N-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethyl]-3,3-diphenylprop-2-enamide
CID 156532600
2-benzamidoethyl-dimethyl-octylazanium
CID 101426942
N-(3-cyanopropyl)benzamide
CID 62666234
3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium
CID 87782672
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid)
CID 173081098
methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
CID 154121763
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
(Z)-N-benzyl-2-cyano-3-hydroxybut-2-enamide
CID 67840001
2-[(2-cyano-3,3-diphenylprop-2-enoyl)oxymethylidene]-4-hydroxypentanoic acid
CID 70540371
2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+)
CID 158682313

Frequently Asked Questions

What is the IUPAC name of bis[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-dimethylazanium?
The IUPAC name of bis[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-dimethylazanium (CID 70877101) is bis[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-dimethylazanium.
What is the SMILES notation for bis[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-dimethylazanium?
The canonical SMILES for bis[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-dimethylazanium is C[N+](C)(CCCNC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)CCCNC(=O)C(C#N)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of bis[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-dimethylazanium?
The InChIKey is KDYIRJBCTYKPIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H39N5O2/c1-45(2,27-15-25-43-39(46)35(29-41)37(31-17-7-3-8-18-31)32-19-9-4-10-20-32)28-16-26-44-40(47)36(30-42)38(33-21-11-5-12-22-33)34-23-13-6-14-24-34/h3-14,17-24H,15-16,25-28H2,1-2H3,(H-,43,44,46,47)/p+1.
What are the key properties of bis[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-dimethylazanium?
bis[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-dimethylazanium has a molecular weight of 622.79 g/mol, XLogP of 6.13, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-dimethylazanium is sourced from PubChem (CID 70877101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).