(3E,6Z,8Z)-N-hexyl-2-methanimidoyl-4,7-dimethyl-5-methylideneundeca-3,6,8,10-tetraenamide

C21H32N2O — CID 123404493

IUPAC(3E,6Z,8Z)-N-hexyl-2-methanimidoyl-4,7-dimethyl-5-methylideneundeca-3,6,8,10-tetraenamide
SMILES[H]/N=C/C(/C=C(\C)C(=C)/C=C(C)\C=C/C=C)C(=O)NCCCCCC
InChIInChI=1S/C21H32N2O/c1-6-8-10-11-13-23-21(24)20(16-22)15-19(5)18(4)14-17(3)12-9-7-2/h7,9,12,14-16,20,22H,2,4,6,8,10-11,13H2,1,3,5H3,(H,23,24)/b12-9-,17-14-,19-15+,22-16+
InChIKeyRMAFZGWTSUSGKH-UFFLWKEUSA-N
MW328.50 g/mol
LogP5.14
Rot. Bonds12

About (3E,6Z,8Z)-N-hexyl-2-methanimidoyl-4,7-dimethyl-5-methylideneundeca-3,6,8,10-tetraenamide

(3E,6Z,8Z)-N-hexyl-2-methanimidoyl-4,7-dimethyl-5-methylideneundeca-3,6,8,10-tetraenamide (PubChem CID 123404493) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is (3E,6Z,8Z)-N-hexyl-2-methanimidoyl-4,7-dimethyl-5-methylideneundeca-3,6,8,10-tetraenamide.

Molecular Properties

Compound Name(3E,6Z,8Z)-N-hexyl-2-methanimidoyl-4,7-dimethyl-5-methylideneundeca-3,6,8,10-tetraenamide
PubChem CID123404493
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name(3E,6Z,8Z)-N-hexyl-2-methanimidoyl-4,7-dimethyl-5-methylideneundeca-3,6,8,10-tetraenamide
SMILES[H]/N=C/C(/C=C(\C)C(=C)/C=C(C)\C=C/C=C)C(=O)NCCCCCC
InChIInChI=1S/C21H32N2O/c1-6-8-10-11-13-23-21(24)20(16-22)15-19(5)18(4)14-17(3)12-9-7-2/h7,9,12,14-16,20,22H,2,4,6,8,10-11,13H2,1,3,5H3,(H,23,24)/b12-9-,17-14-,19-15+,22-16+
InChIKeyRMAFZGWTSUSGKH-UFFLWKEUSA-N
XLogP5.14
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,6Z,8Z)-N-hexyl-2-methanimidoyl-4,7-dimethyl-5-methylideneundeca-3,6,8,10-tetraenamide?
The IUPAC name of (3E,6Z,8Z)-N-hexyl-2-methanimidoyl-4,7-dimethyl-5-methylideneundeca-3,6,8,10-tetraenamide (CID 123404493) is (3E,6Z,8Z)-N-hexyl-2-methanimidoyl-4,7-dimethyl-5-methylideneundeca-3,6,8,10-tetraenamide.
What is the SMILES notation for (3E,6Z,8Z)-N-hexyl-2-methanimidoyl-4,7-dimethyl-5-methylideneundeca-3,6,8,10-tetraenamide?
The canonical SMILES for (3E,6Z,8Z)-N-hexyl-2-methanimidoyl-4,7-dimethyl-5-methylideneundeca-3,6,8,10-tetraenamide is [H]/N=C/C(/C=C(\C)C(=C)/C=C(C)\C=C/C=C)C(=O)NCCCCCC.
What is the InChIKey of (3E,6Z,8Z)-N-hexyl-2-methanimidoyl-4,7-dimethyl-5-methylideneundeca-3,6,8,10-tetraenamide?
The InChIKey is RMAFZGWTSUSGKH-UFFLWKEUSA-N. The full InChI is InChI=1S/C21H32N2O/c1-6-8-10-11-13-23-21(24)20(16-22)15-19(5)18(4)14-17(3)12-9-7-2/h7,9,12,14-16,20,22H,2,4,6,8,10-11,13H2,1,3,5H3,(H,23,24)/b12-9-,17-14-,19-15+,22-16+.
What are the key properties of (3E,6Z,8Z)-N-hexyl-2-methanimidoyl-4,7-dimethyl-5-methylideneundeca-3,6,8,10-tetraenamide?
(3E,6Z,8Z)-N-hexyl-2-methanimidoyl-4,7-dimethyl-5-methylideneundeca-3,6,8,10-tetraenamide has a molecular weight of 328.50 g/mol, XLogP of 5.14, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6Z,8Z)-N-hexyl-2-methanimidoyl-4,7-dimethyl-5-methylideneundeca-3,6,8,10-tetraenamide is sourced from PubChem (CID 123404493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).