[(6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]octatriaconta-6,9,29,32-tetraen-19-yl] carbamate

C42H78N2O2 — CID 140539187

About [(6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]octatriaconta-6,9,29,32-tetraen-19-yl] carbamate

[(6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]octatriaconta-6,9,29,32-tetraen-19-yl] carbamate (PubChem CID 140539187) has the molecular formula C42H78N2O2 and a molecular weight of 643.10 g/mol. Its IUPAC name is [(6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]octatriaconta-6,9,29,32-tetraen-19-yl] carbamate.

Molecular Properties

• Compound Name: [(6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]octatriaconta-6,9,29,32-tetraen-19-yl] carbamate
• PubChem CID: 140539187
• Molecular Formula: C42H78N2O2
• Molecular Weight: 643.10 g/mol
• Exact Mass: 642.61
• IUPAC Name: [(6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]octatriaconta-6,9,29,32-tetraen-19-yl] carbamate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CN(C)C)C(CCCCCCCC/C=C\C/C=C\CCCCC)OC(N)=O
• InChI: InChI=1S/C42H78N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39-44(3)4)41(46-42(43)45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40-41H,5-12,17-18,23-39H2,1-4H3,(H2,43,45)/b15-13-,16-14-,21-19-,22-20-
• InChIKey: TTWXVHUYMARJHI-KWXKLSQISA-N
• XLogP: 13.04
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 34
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.10
LogP ≤ 5	13.04
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 [(6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]octatriaconta-6,9,29,32-tetraen-19-yl] carbamate?

The IUPAC name of [(6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]octatriaconta-6,9,29,32-tetraen-19-yl] carbamate (CID 140539187) is [(6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]octatriaconta-6,9,29,32-tetraen-19-yl] carbamate.

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

The canonical SMILES for [(6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]octatriaconta-6,9,29,32-tetraen-19-yl] carbamate is CCCCC/C=C\C/C=C\CCCCCCCCC(CN(C)C)C(CCCCCCCC/C=C\C/C=C\CCCCC)OC(N)=O.

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

The InChIKey is TTWXVHUYMARJHI-KWXKLSQISA-N. The full InChI is InChI=1S/C42H78N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39-44(3)4)41(46-42(43)45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40-41H,5-12,17-18,23-39H2,1-4H3,(H2,43,45)/b15-13-,16-14-,21-19-,22-20-.

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

[(6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]octatriaconta-6,9,29,32-tetraen-19-yl] carbamate has a molecular weight of 643.10 g/mol, XLogP of 13.04, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]octatriaconta-6,9,29,32-tetraen-19-yl] carbamate is sourced from PubChem (CID 140539187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).