4-[(3S)-3,5-dimethyl-8-nitrosonona-1,4,6-trien-2-yl]-N,N-dimethylaniline

C19H26N2O — CID 91592805

IUPAC4-[(3S)-3,5-dimethyl-8-nitrosonona-1,4,6-trien-2-yl]-N,N-dimethylaniline
SMILESC=C(c1ccc(N(C)C)cc1)[C@@H](C)C=C(C)C=CC(C)N=O
InChIInChI=1S/C19H26N2O/c1-14(7-8-16(3)20-22)13-15(2)17(4)18-9-11-19(12-10-18)21(5)6/h7-13,15-16H,4H2,1-3,5-6H3/t15-,16?/m0/s1
InChIKeyXYHQYTQISLYWMV-VYRBHSGPSA-N
MW298.43 g/mol
LogP5.06
Rot. Bonds7

About 4-[(3S)-3,5-dimethyl-8-nitrosonona-1,4,6-trien-2-yl]-N,N-dimethylaniline

4-[(3S)-3,5-dimethyl-8-nitrosonona-1,4,6-trien-2-yl]-N,N-dimethylaniline (PubChem CID 91592805) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-[(3S)-3,5-dimethyl-8-nitrosonona-1,4,6-trien-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(3S)-3,5-dimethyl-8-nitrosonona-1,4,6-trien-2-yl]-N,N-dimethylaniline
PubChem CID91592805
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name4-[(3S)-3,5-dimethyl-8-nitrosonona-1,4,6-trien-2-yl]-N,N-dimethylaniline
SMILESC=C(c1ccc(N(C)C)cc1)[C@@H](C)C=C(C)C=CC(C)N=O
InChIInChI=1S/C19H26N2O/c1-14(7-8-16(3)20-22)13-15(2)17(4)18-9-11-19(12-10-18)21(5)6/h7-13,15-16H,4H2,1-3,5-6H3/t15-,16?/m0/s1
InChIKeyXYHQYTQISLYWMV-VYRBHSGPSA-N
XLogP5.06
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3,5-dimethyl-8-nitrosonona-1,4,6-trien-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[(3S)-3,5-dimethyl-8-nitrosonona-1,4,6-trien-2-yl]-N,N-dimethylaniline (CID 91592805) is 4-[(3S)-3,5-dimethyl-8-nitrosonona-1,4,6-trien-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(3S)-3,5-dimethyl-8-nitrosonona-1,4,6-trien-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(3S)-3,5-dimethyl-8-nitrosonona-1,4,6-trien-2-yl]-N,N-dimethylaniline is C=C(c1ccc(N(C)C)cc1)[C@@H](C)C=C(C)C=CC(C)N=O.
What is the InChIKey of 4-[(3S)-3,5-dimethyl-8-nitrosonona-1,4,6-trien-2-yl]-N,N-dimethylaniline?
The InChIKey is XYHQYTQISLYWMV-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H26N2O/c1-14(7-8-16(3)20-22)13-15(2)17(4)18-9-11-19(12-10-18)21(5)6/h7-13,15-16H,4H2,1-3,5-6H3/t15-,16?/m0/s1.
What are the key properties of 4-[(3S)-3,5-dimethyl-8-nitrosonona-1,4,6-trien-2-yl]-N,N-dimethylaniline?
4-[(3S)-3,5-dimethyl-8-nitrosonona-1,4,6-trien-2-yl]-N,N-dimethylaniline has a molecular weight of 298.43 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3,5-dimethyl-8-nitrosonona-1,4,6-trien-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 91592805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).