5-[(3S)-1-[3-(C,N-dimethylcarbonimidoyl)-4,5-dimethylphenyl]-1-oxoheptan-3-yl]-2-methylbenzonitrile;molecular hydrogen

C26H34N2O — CID 145019976

IUPAC5-[(3S)-1-[3-(C,N-dimethylcarbonimidoyl)-4,5-dimethylphenyl]-1-oxoheptan-3-yl]-2-methylbenzonitrile;molecular hydrogen
SMILESCCCC[C@@H](CC(=O)c1cc(C)c(C)c(/C(C)=N/C)c1)c1ccc(C)c(C#N)c1.[H][H]
InChIInChI=1S/C26H32N2O.H2/c1-7-8-9-21(22-11-10-17(2)24(13-22)16-27)15-26(29)23-12-18(3)19(4)25(14-23)20(5)28-6;/h10-14,21H,7-9,15H2,1-6H3;1H/b28-20+;/t21-;/m0./s1
InChIKeyAZRNTAJQIHVUAQ-LNZNGSBVSA-N
MW390.57 g/mol
LogP6.72
Rot. Bonds8

About 5-[(3S)-1-[3-(C,N-dimethylcarbonimidoyl)-4,5-dimethylphenyl]-1-oxoheptan-3-yl]-2-methylbenzonitrile;molecular hydrogen

5-[(3S)-1-[3-(C,N-dimethylcarbonimidoyl)-4,5-dimethylphenyl]-1-oxoheptan-3-yl]-2-methylbenzonitrile;molecular hydrogen (PubChem CID 145019976) has the molecular formula C26H34N2O and a molecular weight of 390.57 g/mol. Its IUPAC name is 5-[(3S)-1-[3-(C,N-dimethylcarbonimidoyl)-4,5-dimethylphenyl]-1-oxoheptan-3-yl]-2-methylbenzonitrile;molecular hydrogen.

Molecular Properties

Compound Name5-[(3S)-1-[3-(C,N-dimethylcarbonimidoyl)-4,5-dimethylphenyl]-1-oxoheptan-3-yl]-2-methylbenzonitrile;molecular hydrogen
PubChem CID145019976
Molecular FormulaC26H34N2O
Molecular Weight390.57 g/mol
Exact Mass390.27
IUPAC Name5-[(3S)-1-[3-(C,N-dimethylcarbonimidoyl)-4,5-dimethylphenyl]-1-oxoheptan-3-yl]-2-methylbenzonitrile;molecular hydrogen
SMILESCCCC[C@@H](CC(=O)c1cc(C)c(C)c(/C(C)=N/C)c1)c1ccc(C)c(C#N)c1.[H][H]
InChIInChI=1S/C26H32N2O.H2/c1-7-8-9-21(22-11-10-17(2)24(13-22)16-27)15-26(29)23-12-18(3)19(4)25(14-23)20(5)28-6;/h10-14,21H,7-9,15H2,1-6H3;1H/b28-20+;/t21-;/m0./s1
InChIKeyAZRNTAJQIHVUAQ-LNZNGSBVSA-N
XLogP6.72
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-[3-(C,N-dimethylcarbonimidoyl)-4,5-dimethylphenyl]-1-oxoheptan-3-yl]-2-methylbenzonitrile;molecular hydrogen?
The IUPAC name of 5-[(3S)-1-[3-(C,N-dimethylcarbonimidoyl)-4,5-dimethylphenyl]-1-oxoheptan-3-yl]-2-methylbenzonitrile;molecular hydrogen (CID 145019976) is 5-[(3S)-1-[3-(C,N-dimethylcarbonimidoyl)-4,5-dimethylphenyl]-1-oxoheptan-3-yl]-2-methylbenzonitrile;molecular hydrogen.
What is the SMILES notation for 5-[(3S)-1-[3-(C,N-dimethylcarbonimidoyl)-4,5-dimethylphenyl]-1-oxoheptan-3-yl]-2-methylbenzonitrile;molecular hydrogen?
The canonical SMILES for 5-[(3S)-1-[3-(C,N-dimethylcarbonimidoyl)-4,5-dimethylphenyl]-1-oxoheptan-3-yl]-2-methylbenzonitrile;molecular hydrogen is CCCC[C@@H](CC(=O)c1cc(C)c(C)c(/C(C)=N/C)c1)c1ccc(C)c(C#N)c1.[H][H].
What is the InChIKey of 5-[(3S)-1-[3-(C,N-dimethylcarbonimidoyl)-4,5-dimethylphenyl]-1-oxoheptan-3-yl]-2-methylbenzonitrile;molecular hydrogen?
The InChIKey is AZRNTAJQIHVUAQ-LNZNGSBVSA-N. The full InChI is InChI=1S/C26H32N2O.H2/c1-7-8-9-21(22-11-10-17(2)24(13-22)16-27)15-26(29)23-12-18(3)19(4)25(14-23)20(5)28-6;/h10-14,21H,7-9,15H2,1-6H3;1H/b28-20+;/t21-;/m0./s1.
What are the key properties of 5-[(3S)-1-[3-(C,N-dimethylcarbonimidoyl)-4,5-dimethylphenyl]-1-oxoheptan-3-yl]-2-methylbenzonitrile;molecular hydrogen?
5-[(3S)-1-[3-(C,N-dimethylcarbonimidoyl)-4,5-dimethylphenyl]-1-oxoheptan-3-yl]-2-methylbenzonitrile;molecular hydrogen has a molecular weight of 390.57 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-[3-(C,N-dimethylcarbonimidoyl)-4,5-dimethylphenyl]-1-oxoheptan-3-yl]-2-methylbenzonitrile;molecular hydrogen is sourced from PubChem (CID 145019976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).