3-(methylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate

C43H80N2O2 — CID 130350648

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

3-(methylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate (PubChem CID 130350648) has the molecular formula C43H80N2O2 and a molecular weight of 657.12 g/mol. Its IUPAC name is 3-(methylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate.

Molecular Properties

• Compound Name: 3-(methylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate
• PubChem CID: 130350648
• Molecular Formula: C43H80N2O2
• Molecular Weight: 657.12 g/mol
• Exact Mass: 656.62
• IUPAC Name: 3-(methylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CNC(=O)OCCCNC
• InChI: InChI=1S/C43H80N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-42(41-45-43(46)47-40-36-39-44-3)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,42,44H,4-11,16-17,22-41H2,1-3H3,(H,45,46)/b14-12-,15-13-,20-18-,21-19-
• InChIKey: VNBACPRUDUVHNK-QYCRHRGJSA-N
• XLogP: 13.35
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 36
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.12
LogP ≤ 5	13.35
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 3-(methylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate?

The IUPAC name of 3-(methylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate (CID 130350648) is 3-(methylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate.

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

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

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

The InChIKey is VNBACPRUDUVHNK-QYCRHRGJSA-N. The full InChI is InChI=1S/C43H80N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-42(41-45-43(46)47-40-36-39-44-3)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,42,44H,4-11,16-17,22-41H2,1-3H3,(H,45,46)/b14-12-,15-13-,20-18-,21-19-.

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

3-(methylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate has a molecular weight of 657.12 g/mol, XLogP of 13.35, 36 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(methylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate is sourced from PubChem (CID 130350648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).