(5E,7Z)-3-(1-aminoethyl)-9,11-dimethyl-7-(methylaminomethyl)-12-propylhexadeca-1,5,7-trien-4-one

C25H46N2O — CID 134449694

IUPAC(5E,7Z)-3-(1-aminoethyl)-9,11-dimethyl-7-(methylaminomethyl)-12-propylhexadeca-1,5,7-trien-4-one
SMILESC=CC(C(=O)/C=C/C(=C/C(C)CC(C)C(CCC)CCCC)CNC)C(C)N
InChIInChI=1S/C25H46N2O/c1-8-11-13-23(12-9-2)20(5)16-19(4)17-22(18-27-7)14-15-25(28)24(10-3)21(6)26/h10,14-15,17,19-21,23-24,27H,3,8-9,11-13,16,18,26H2,1-2,4-7H3/b15-14+,22-17-
InChIKeyVERXPAHZLHLUFP-ACBMTUMASA-N
MW390.66 g/mol
LogP5.68
Rot. Bonds16

About (5E,7Z)-3-(1-aminoethyl)-9,11-dimethyl-7-(methylaminomethyl)-12-propylhexadeca-1,5,7-trien-4-one

(5E,7Z)-3-(1-aminoethyl)-9,11-dimethyl-7-(methylaminomethyl)-12-propylhexadeca-1,5,7-trien-4-one (PubChem CID 134449694) has the molecular formula C25H46N2O and a molecular weight of 390.66 g/mol. Its IUPAC name is (5E,7Z)-3-(1-aminoethyl)-9,11-dimethyl-7-(methylaminomethyl)-12-propylhexadeca-1,5,7-trien-4-one.

Molecular Properties

Compound Name(5E,7Z)-3-(1-aminoethyl)-9,11-dimethyl-7-(methylaminomethyl)-12-propylhexadeca-1,5,7-trien-4-one
PubChem CID134449694
Molecular FormulaC25H46N2O
Molecular Weight390.66 g/mol
Exact Mass390.36
IUPAC Name(5E,7Z)-3-(1-aminoethyl)-9,11-dimethyl-7-(methylaminomethyl)-12-propylhexadeca-1,5,7-trien-4-one
SMILESC=CC(C(=O)/C=C/C(=C/C(C)CC(C)C(CCC)CCCC)CNC)C(C)N
InChIInChI=1S/C25H46N2O/c1-8-11-13-23(12-9-2)20(5)16-19(4)17-22(18-27-7)14-15-25(28)24(10-3)21(6)26/h10,14-15,17,19-21,23-24,27H,3,8-9,11-13,16,18,26H2,1-2,4-7H3/b15-14+,22-17-
InChIKeyVERXPAHZLHLUFP-ACBMTUMASA-N
XLogP5.68
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.66
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E,7Z)-3-(1-aminoethyl)-9,11-dimethyl-7-(methylaminomethyl)-12-propylhexadeca-1,5,7-trien-4-one?
The IUPAC name of (5E,7Z)-3-(1-aminoethyl)-9,11-dimethyl-7-(methylaminomethyl)-12-propylhexadeca-1,5,7-trien-4-one (CID 134449694) is (5E,7Z)-3-(1-aminoethyl)-9,11-dimethyl-7-(methylaminomethyl)-12-propylhexadeca-1,5,7-trien-4-one.
What is the SMILES notation for (5E,7Z)-3-(1-aminoethyl)-9,11-dimethyl-7-(methylaminomethyl)-12-propylhexadeca-1,5,7-trien-4-one?
The canonical SMILES for (5E,7Z)-3-(1-aminoethyl)-9,11-dimethyl-7-(methylaminomethyl)-12-propylhexadeca-1,5,7-trien-4-one is C=CC(C(=O)/C=C/C(=C/C(C)CC(C)C(CCC)CCCC)CNC)C(C)N.
What is the InChIKey of (5E,7Z)-3-(1-aminoethyl)-9,11-dimethyl-7-(methylaminomethyl)-12-propylhexadeca-1,5,7-trien-4-one?
The InChIKey is VERXPAHZLHLUFP-ACBMTUMASA-N. The full InChI is InChI=1S/C25H46N2O/c1-8-11-13-23(12-9-2)20(5)16-19(4)17-22(18-27-7)14-15-25(28)24(10-3)21(6)26/h10,14-15,17,19-21,23-24,27H,3,8-9,11-13,16,18,26H2,1-2,4-7H3/b15-14+,22-17-.
What are the key properties of (5E,7Z)-3-(1-aminoethyl)-9,11-dimethyl-7-(methylaminomethyl)-12-propylhexadeca-1,5,7-trien-4-one?
(5E,7Z)-3-(1-aminoethyl)-9,11-dimethyl-7-(methylaminomethyl)-12-propylhexadeca-1,5,7-trien-4-one has a molecular weight of 390.66 g/mol, XLogP of 5.68, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7Z)-3-(1-aminoethyl)-9,11-dimethyl-7-(methylaminomethyl)-12-propylhexadeca-1,5,7-trien-4-one is sourced from PubChem (CID 134449694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).