(6Z,9Z,29Z,32Z)-20-[[2-(dimethylamino)ethylamino]methyl]octatriaconta-6,9,29,32-tetraen-19-ol

C43H82N2O — CID 176897450

About (6Z,9Z,29Z,32Z)-20-[[2-(dimethylamino)ethylamino]methyl]octatriaconta-6,9,29,32-tetraen-19-ol

(6Z,9Z,29Z,32Z)-20-[[2-(dimethylamino)ethylamino]methyl]octatriaconta-6,9,29,32-tetraen-19-ol (PubChem CID 176897450) has the molecular formula C43H82N2O and a molecular weight of 643.14 g/mol. Its IUPAC name is (6Z,9Z,29Z,32Z)-20-[[2-(dimethylamino)ethylamino]methyl]octatriaconta-6,9,29,32-tetraen-19-ol.

Molecular Properties

• Compound Name: (6Z,9Z,29Z,32Z)-20-[[2-(dimethylamino)ethylamino]methyl]octatriaconta-6,9,29,32-tetraen-19-ol
• PubChem CID: 176897450
• Molecular Formula: C43H82N2O
• Molecular Weight: 643.14 g/mol
• Exact Mass: 642.64
• IUPAC Name: (6Z,9Z,29Z,32Z)-20-[[2-(dimethylamino)ethylamino]methyl]octatriaconta-6,9,29,32-tetraen-19-ol
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(O)C(CCCCCCCC/C=C\C/C=C\CCCCC)CNCCN(C)C
• InChI: InChI=1S/C43H82N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(41-44-39-40-45(3)4)43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-44,46H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
• InChIKey: PIRXORDQJJFSCP-KWXKLSQISA-N
• XLogP: 12.52
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 36
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.14
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	2
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 (6Z,9Z,29Z,32Z)-20-[[2-(dimethylamino)ethylamino]methyl]octatriaconta-6,9,29,32-tetraen-19-ol?

The IUPAC name of (6Z,9Z,29Z,32Z)-20-[[2-(dimethylamino)ethylamino]methyl]octatriaconta-6,9,29,32-tetraen-19-ol (CID 176897450) is (6Z,9Z,29Z,32Z)-20-[[2-(dimethylamino)ethylamino]methyl]octatriaconta-6,9,29,32-tetraen-19-ol.

What is the SMILES notation for (6Z,9Z,29Z,32Z)-20-[[2-(dimethylamino)ethylamino]methyl]octatriaconta-6,9,29,32-tetraen-19-ol?

The canonical SMILES for (6Z,9Z,29Z,32Z)-20-[[2-(dimethylamino)ethylamino]methyl]octatriaconta-6,9,29,32-tetraen-19-ol is CCCCC/C=C\C/C=C\CCCCCCCCC(O)C(CCCCCCCC/C=C\C/C=C\CCCCC)CNCCN(C)C.

What is the InChIKey of (6Z,9Z,29Z,32Z)-20-[[2-(dimethylamino)ethylamino]methyl]octatriaconta-6,9,29,32-tetraen-19-ol?

The InChIKey is PIRXORDQJJFSCP-KWXKLSQISA-N. The full InChI is InChI=1S/C43H82N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(41-44-39-40-45(3)4)43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-44,46H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.

What are the key properties of (6Z,9Z,29Z,32Z)-20-[[2-(dimethylamino)ethylamino]methyl]octatriaconta-6,9,29,32-tetraen-19-ol?

(6Z,9Z,29Z,32Z)-20-[[2-(dimethylamino)ethylamino]methyl]octatriaconta-6,9,29,32-tetraen-19-ol has a molecular weight of 643.14 g/mol, XLogP of 12.52, 36 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z,9Z,29Z,32Z)-20-[[2-(dimethylamino)ethylamino]methyl]octatriaconta-6,9,29,32-tetraen-19-ol is sourced from PubChem (CID 176897450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).