(9Z,12Z)-N-[(1S,2R)-2-[[(10Z,13Z)-nonadeca-1,10,13-trien-2-yl]amino]cyclopropyl]octadeca-9,12-dienamide

C40H70N2O — CID 89399914

About (9Z,12Z)-N-[(1S,2R)-2-[[(10Z,13Z)-nonadeca-1,10,13-trien-2-yl]amino]cyclopropyl]octadeca-9,12-dienamide

(9Z,12Z)-N-[(1S,2R)-2-[[(10Z,13Z)-nonadeca-1,10,13-trien-2-yl]amino]cyclopropyl]octadeca-9,12-dienamide (PubChem CID 89399914) has the molecular formula C40H70N2O and a molecular weight of 595.01 g/mol. Its IUPAC name is (9Z,12Z)-N-[(1S,2R)-2-[[(10Z,13Z)-nonadeca-1,10,13-trien-2-yl]amino]cyclopropyl]octadeca-9,12-dienamide.

Molecular Properties

• Compound Name: (9Z,12Z)-N-[(1S,2R)-2-[[(10Z,13Z)-nonadeca-1,10,13-trien-2-yl]amino]cyclopropyl]octadeca-9,12-dienamide
• PubChem CID: 89399914
• Molecular Formula: C40H70N2O
• Molecular Weight: 595.01 g/mol
• Exact Mass: 594.55
• IUPAC Name: (9Z,12Z)-N-[(1S,2R)-2-[[(10Z,13Z)-nonadeca-1,10,13-trien-2-yl]amino]cyclopropyl]octadeca-9,12-dienamide
• SMILES: C=C(CCCCCCC/C=C\C/C=C\CCCCC)N[C@@H]1C[C@@H]1NC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C40H70N2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(3)41-38-36-39(38)42-40(43)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,38-39,41H,3-11,16-17,22-36H2,1-2H3,(H,42,43)/b14-12-,15-13-,20-18-,21-19-/t38-,39+/m1/s1
• InChIKey: TWXVCACCUVOOBM-HQVUBJNGSA-N
• XLogP: 11.97
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 31
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.01
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 (9Z,12Z)-N-[(1S,2R)-2-[[(10Z,13Z)-nonadeca-1,10,13-trien-2-yl]amino]cyclopropyl]octadeca-9,12-dienamide?

The IUPAC name of (9Z,12Z)-N-[(1S,2R)-2-[[(10Z,13Z)-nonadeca-1,10,13-trien-2-yl]amino]cyclopropyl]octadeca-9,12-dienamide (CID 89399914) is (9Z,12Z)-N-[(1S,2R)-2-[[(10Z,13Z)-nonadeca-1,10,13-trien-2-yl]amino]cyclopropyl]octadeca-9,12-dienamide.

What is the SMILES notation for (9Z,12Z)-N-[(1S,2R)-2-[[(10Z,13Z)-nonadeca-1,10,13-trien-2-yl]amino]cyclopropyl]octadeca-9,12-dienamide?

The canonical SMILES for (9Z,12Z)-N-[(1S,2R)-2-[[(10Z,13Z)-nonadeca-1,10,13-trien-2-yl]amino]cyclopropyl]octadeca-9,12-dienamide is C=C(CCCCCCC/C=C\C/C=C\CCCCC)N[C@@H]1C[C@@H]1NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of (9Z,12Z)-N-[(1S,2R)-2-[[(10Z,13Z)-nonadeca-1,10,13-trien-2-yl]amino]cyclopropyl]octadeca-9,12-dienamide?

The InChIKey is TWXVCACCUVOOBM-HQVUBJNGSA-N. The full InChI is InChI=1S/C40H70N2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(3)41-38-36-39(38)42-40(43)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,38-39,41H,3-11,16-17,22-36H2,1-2H3,(H,42,43)/b14-12-,15-13-,20-18-,21-19-/t38-,39+/m1/s1.

What are the key properties of (9Z,12Z)-N-[(1S,2R)-2-[[(10Z,13Z)-nonadeca-1,10,13-trien-2-yl]amino]cyclopropyl]octadeca-9,12-dienamide?

(9Z,12Z)-N-[(1S,2R)-2-[[(10Z,13Z)-nonadeca-1,10,13-trien-2-yl]amino]cyclopropyl]octadeca-9,12-dienamide has a molecular weight of 595.01 g/mol, XLogP of 11.97, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12Z)-N-[(1S,2R)-2-[[(10Z,13Z)-nonadeca-1,10,13-trien-2-yl]amino]cyclopropyl]octadeca-9,12-dienamide is sourced from PubChem (CID 89399914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).