(6Z,9Z,28Z,31Z)-N-[3-(1H-imidazol-5-yl)propyl]heptatriaconta-6,9,28,31-tetraen-19-amine

C43H77N3 — CID 71554451

About (6Z,9Z,28Z,31Z)-N-[3-(1H-imidazol-5-yl)propyl]heptatriaconta-6,9,28,31-tetraen-19-amine

(6Z,9Z,28Z,31Z)-N-[3-(1H-imidazol-5-yl)propyl]heptatriaconta-6,9,28,31-tetraen-19-amine (PubChem CID 71554451) has the molecular formula C43H77N3 and a molecular weight of 636.11 g/mol. Its IUPAC name is (6Z,9Z,28Z,31Z)-N-[3-(1H-imidazol-5-yl)propyl]heptatriaconta-6,9,28,31-tetraen-19-amine.

Molecular Properties

• Compound Name: (6Z,9Z,28Z,31Z)-N-[3-(1H-imidazol-5-yl)propyl]heptatriaconta-6,9,28,31-tetraen-19-amine
• PubChem CID: 71554451
• Molecular Formula: C43H77N3
• Molecular Weight: 636.11 g/mol
• Exact Mass: 635.61
• IUPAC Name: (6Z,9Z,28Z,31Z)-N-[3-(1H-imidazol-5-yl)propyl]heptatriaconta-6,9,28,31-tetraen-19-amine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NCCCc1cnc[nH]1
• InChI: InChI=1S/C43H77N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(45-39-35-38-43-40-44-41-46-43)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40-42,45H,3-10,15-16,21-39H2,1-2H3,(H,44,46)/b13-11-,14-12-,19-17-,20-18-
• InChIKey: LSACIKIXWQPENW-MAZCIEHSSA-N
• XLogP: 13.71
• TPSA: 40.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 35
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.11
LogP ≤ 5	13.71
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 (6Z,9Z,28Z,31Z)-N-[3-(1H-imidazol-5-yl)propyl]heptatriaconta-6,9,28,31-tetraen-19-amine?

The IUPAC name of (6Z,9Z,28Z,31Z)-N-[3-(1H-imidazol-5-yl)propyl]heptatriaconta-6,9,28,31-tetraen-19-amine (CID 71554451) is (6Z,9Z,28Z,31Z)-N-[3-(1H-imidazol-5-yl)propyl]heptatriaconta-6,9,28,31-tetraen-19-amine.

What is the SMILES notation for (6Z,9Z,28Z,31Z)-N-[3-(1H-imidazol-5-yl)propyl]heptatriaconta-6,9,28,31-tetraen-19-amine?

The canonical SMILES for (6Z,9Z,28Z,31Z)-N-[3-(1H-imidazol-5-yl)propyl]heptatriaconta-6,9,28,31-tetraen-19-amine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NCCCc1cnc[nH]1.

What is the InChIKey of (6Z,9Z,28Z,31Z)-N-[3-(1H-imidazol-5-yl)propyl]heptatriaconta-6,9,28,31-tetraen-19-amine?

The InChIKey is LSACIKIXWQPENW-MAZCIEHSSA-N. The full InChI is InChI=1S/C43H77N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(45-39-35-38-43-40-44-41-46-43)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40-42,45H,3-10,15-16,21-39H2,1-2H3,(H,44,46)/b13-11-,14-12-,19-17-,20-18-.

What are the key properties of (6Z,9Z,28Z,31Z)-N-[3-(1H-imidazol-5-yl)propyl]heptatriaconta-6,9,28,31-tetraen-19-amine?

(6Z,9Z,28Z,31Z)-N-[3-(1H-imidazol-5-yl)propyl]heptatriaconta-6,9,28,31-tetraen-19-amine has a molecular weight of 636.11 g/mol, XLogP of 13.71, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z,9Z,28Z,31Z)-N-[3-(1H-imidazol-5-yl)propyl]heptatriaconta-6,9,28,31-tetraen-19-amine is sourced from PubChem (CID 71554451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).