3-(dimethylamino)propyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate

C43H80N2O2 — CID 58069469

About 3-(dimethylamino)propyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate

3-(dimethylamino)propyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate (PubChem CID 58069469) has the molecular formula C43H80N2O2 and a molecular weight of 657.12 g/mol. Its IUPAC name is 3-(dimethylamino)propyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate.

Molecular Properties

• Compound Name: 3-(dimethylamino)propyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate
• PubChem CID: 58069469
• Molecular Formula: C43H80N2O2
• Molecular Weight: 657.12 g/mol
• Exact Mass: 656.62
• IUPAC Name: 3-(dimethylamino)propyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)OCCCN(C)C
• InChI: InChI=1S/C43H80N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(44-43(46)47-41-37-40-45(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3,(H,44,46)/b15-13-,16-14-,21-19-,22-20-
• InChIKey: MSBCDZIWPYNNGO-KWXKLSQISA-N
• XLogP: 13.44
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 35
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.12
LogP ≤ 5	13.44
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 3-(dimethylamino)propyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate?

The IUPAC name of 3-(dimethylamino)propyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate (CID 58069469) is 3-(dimethylamino)propyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate.

What is the SMILES notation for 3-(dimethylamino)propyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate?

The canonical SMILES for 3-(dimethylamino)propyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)OCCCN(C)C.

What is the InChIKey of 3-(dimethylamino)propyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate?

The InChIKey is MSBCDZIWPYNNGO-KWXKLSQISA-N. The full InChI is InChI=1S/C43H80N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(44-43(46)47-41-37-40-45(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3,(H,44,46)/b15-13-,16-14-,21-19-,22-20-.

What are the key properties of 3-(dimethylamino)propyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate?

3-(dimethylamino)propyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate has a molecular weight of 657.12 g/mol, XLogP of 13.44, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)propyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate is sourced from PubChem (CID 58069469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).