3-(dimethylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate;molecular hydrogen

C44H84N2O2 — CID 143992108

About 3-(dimethylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate;molecular hydrogen

3-(dimethylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate;molecular hydrogen (PubChem CID 143992108) has the molecular formula C44H84N2O2 and a molecular weight of 673.17 g/mol. Its IUPAC name is 3-(dimethylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate;molecular hydrogen.

Molecular Properties

• Compound Name: 3-(dimethylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate;molecular hydrogen
• PubChem CID: 143992108
• Molecular Formula: C44H84N2O2
• Molecular Weight: 673.17 g/mol
• Exact Mass: 672.65
• IUPAC Name: 3-(dimethylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate;molecular hydrogen
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CNC(=O)OCCCN(C)C.[H][H]
• InChI: InChI=1S/C44H82N2O2.H2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(42-45-44(47)48-41-37-40-46(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3,(H,45,47);1H/b15-13-,16-14-,21-19-,22-20-
• InChIKey: ZTQRVHPFXABNFO-KSLMYTHLSA-N
• XLogP: 13.93
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.17
LogP ≤ 5	13.93
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-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate;molecular hydrogen?

The IUPAC name of 3-(dimethylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate;molecular hydrogen (CID 143992108) is 3-(dimethylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate;molecular hydrogen.

What is the SMILES notation for 3-(dimethylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate;molecular hydrogen?

The canonical SMILES for 3-(dimethylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate;molecular hydrogen is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CNC(=O)OCCCN(C)C.[H][H].

What is the InChIKey of 3-(dimethylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate;molecular hydrogen?

The InChIKey is ZTQRVHPFXABNFO-KSLMYTHLSA-N. The full InChI is InChI=1S/C44H82N2O2.H2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(42-45-44(47)48-41-37-40-46(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3,(H,45,47);1H/b15-13-,16-14-,21-19-,22-20-;.

What are the key properties of 3-(dimethylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate;molecular hydrogen?

3-(dimethylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate;molecular hydrogen has a molecular weight of 673.17 g/mol, XLogP of 13.93, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate;molecular hydrogen is sourced from PubChem (CID 143992108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).