(14Z,17E)-5-[5-[(3-amino-2-hydroxypropyl)-[(9E,12Z)-octadeca-9,12-dienyl]amino]pentyl]tricosa-14,17-dien-3-ol

C49H94N2O2 — CID 170413396

About (14Z,17E)-5-[5-[(3-amino-2-hydroxypropyl)-[(9E,12Z)-octadeca-9,12-dienyl]amino]pentyl]tricosa-14,17-dien-3-ol

(14Z,17E)-5-[5-[(3-amino-2-hydroxypropyl)-[(9E,12Z)-octadeca-9,12-dienyl]amino]pentyl]tricosa-14,17-dien-3-ol (PubChem CID 170413396) has the molecular formula C49H94N2O2 and a molecular weight of 743.30 g/mol. Its IUPAC name is (14Z,17E)-5-[5-[(3-amino-2-hydroxypropyl)-[(9E,12Z)-octadeca-9,12-dienyl]amino]pentyl]tricosa-14,17-dien-3-ol.

Molecular Properties

• Compound Name: (14Z,17E)-5-[5-[(3-amino-2-hydroxypropyl)-[(9E,12Z)-octadeca-9,12-dienyl]amino]pentyl]tricosa-14,17-dien-3-ol
• PubChem CID: 170413396
• Molecular Formula: C49H94N2O2
• Molecular Weight: 743.30 g/mol
• Exact Mass: 742.73
• IUPAC Name: (14Z,17E)-5-[5-[(3-amino-2-hydroxypropyl)-[(9E,12Z)-octadeca-9,12-dienyl]amino]pentyl]tricosa-14,17-dien-3-ol
• SMILES: CCCCC/C=C\C/C=C/CCCCCCCCN(CCCCCC(CCCCCCCC/C=C\C/C=C/CCCCC)CC(O)CC)CC(O)CN
• InChI: InChI=1S/C49H94N2O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-47(44-48(52)6-3)41-37-35-39-43-51(46-49(53)45-50)42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13-16,19-22,47-49,52-53H,4-12,17-18,23-46,50H2,1-3H3/b15-13+,16-14-,21-19-,22-20+
• InChIKey: MFNIKYZITCRCRL-BYTLRVDNSA-N
• XLogP: 13.96
• TPSA: 69.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 42
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.30
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 (14Z,17E)-5-[5-[(3-amino-2-hydroxypropyl)-[(9E,12Z)-octadeca-9,12-dienyl]amino]pentyl]tricosa-14,17-dien-3-ol?

The IUPAC name of (14Z,17E)-5-[5-[(3-amino-2-hydroxypropyl)-[(9E,12Z)-octadeca-9,12-dienyl]amino]pentyl]tricosa-14,17-dien-3-ol (CID 170413396) is (14Z,17E)-5-[5-[(3-amino-2-hydroxypropyl)-[(9E,12Z)-octadeca-9,12-dienyl]amino]pentyl]tricosa-14,17-dien-3-ol.

What is the SMILES notation for (14Z,17E)-5-[5-[(3-amino-2-hydroxypropyl)-[(9E,12Z)-octadeca-9,12-dienyl]amino]pentyl]tricosa-14,17-dien-3-ol?

The canonical SMILES for (14Z,17E)-5-[5-[(3-amino-2-hydroxypropyl)-[(9E,12Z)-octadeca-9,12-dienyl]amino]pentyl]tricosa-14,17-dien-3-ol is CCCCC/C=C\C/C=C/CCCCCCCCN(CCCCCC(CCCCCCCC/C=C\C/C=C/CCCCC)CC(O)CC)CC(O)CN.

What is the InChIKey of (14Z,17E)-5-[5-[(3-amino-2-hydroxypropyl)-[(9E,12Z)-octadeca-9,12-dienyl]amino]pentyl]tricosa-14,17-dien-3-ol?

The InChIKey is MFNIKYZITCRCRL-BYTLRVDNSA-N. The full InChI is InChI=1S/C49H94N2O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-47(44-48(52)6-3)41-37-35-39-43-51(46-49(53)45-50)42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13-16,19-22,47-49,52-53H,4-12,17-18,23-46,50H2,1-3H3/b15-13+,16-14-,21-19-,22-20+.

What are the key properties of (14Z,17E)-5-[5-[(3-amino-2-hydroxypropyl)-[(9E,12Z)-octadeca-9,12-dienyl]amino]pentyl]tricosa-14,17-dien-3-ol?

(14Z,17E)-5-[5-[(3-amino-2-hydroxypropyl)-[(9E,12Z)-octadeca-9,12-dienyl]amino]pentyl]tricosa-14,17-dien-3-ol has a molecular weight of 743.30 g/mol, XLogP of 13.96, 42 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (14Z,17E)-5-[5-[(3-amino-2-hydroxypropyl)-[(9E,12Z)-octadeca-9,12-dienyl]amino]pentyl]tricosa-14,17-dien-3-ol is sourced from PubChem (CID 170413396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).