(9E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-9-(2-methylcyclooctylidene)nonanamide;methane

C41H77N3O — CID 158731503

About (9E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-9-(2-methylcyclooctylidene)nonanamide;methane

(9E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-9-(2-methylcyclooctylidene)nonanamide;methane (PubChem CID 158731503) has the molecular formula C41H77N3O and a molecular weight of 628.09 g/mol. Its IUPAC name is (9E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-9-(2-methylcyclooctylidene)nonanamide;methane.

Molecular Properties

• Compound Name: (9E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-9-(2-methylcyclooctylidene)nonanamide;methane
• PubChem CID: 158731503
• Molecular Formula: C41H77N3O
• Molecular Weight: 628.09 g/mol
• Exact Mass: 627.61
• IUPAC Name: (9E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-9-(2-methylcyclooctylidene)nonanamide;methane
• SMILES: C.CCCCCCCC/C=C\CCCCCCCC1=NCCN1CCNC(=O)CCCCCCC/C=C1\CCCCCCC1C
• InChI: InChI=1S/C40H73N3O.CH4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-31-39-41-33-35-43(39)36-34-42-40(44)32-27-20-17-16-18-24-29-38-30-25-22-21-23-28-37(38)2;/h10-11,29,37H,3-9,12-28,30-36H2,1-2H3,(H,42,44);1H4/b11-10-,38-29+
• InChIKey: ILDQCISZBQLPNF-UUCLUFDTSA-N
• XLogP: 12.14
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 26
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.09
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-9-(2-methylcyclooctylidene)nonanamide;methane?

The IUPAC name of (9E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-9-(2-methylcyclooctylidene)nonanamide;methane (CID 158731503) is (9E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-9-(2-methylcyclooctylidene)nonanamide;methane.

What is the SMILES notation for (9E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-9-(2-methylcyclooctylidene)nonanamide;methane?

The canonical SMILES for (9E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-9-(2-methylcyclooctylidene)nonanamide;methane is C.CCCCCCCC/C=C\CCCCCCCC1=NCCN1CCNC(=O)CCCCCCC/C=C1\CCCCCCC1C.

What is the InChIKey of (9E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-9-(2-methylcyclooctylidene)nonanamide;methane?

The InChIKey is ILDQCISZBQLPNF-UUCLUFDTSA-N. The full InChI is InChI=1S/C40H73N3O.CH4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-31-39-41-33-35-43(39)36-34-42-40(44)32-27-20-17-16-18-24-29-38-30-25-22-21-23-28-37(38)2;/h10-11,29,37H,3-9,12-28,30-36H2,1-2H3,(H,42,44);1H4/b11-10-,38-29+;.

What are the key properties of (9E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-9-(2-methylcyclooctylidene)nonanamide;methane?

(9E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-9-(2-methylcyclooctylidene)nonanamide;methane has a molecular weight of 628.09 g/mol, XLogP of 12.14, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (9E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-9-(2-methylcyclooctylidene)nonanamide;methane is sourced from PubChem (CID 158731503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).