trimethyl-[2-[[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]amino]-2-oxoethyl]azanium

C44H80N3O4+ — CID 121434498

About trimethyl-[2-[[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]amino]-2-oxoethyl]azanium

trimethyl-[2-[[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]amino]-2-oxoethyl]azanium (PubChem CID 121434498) has the molecular formula C44H80N3O4+ and a molecular weight of 715.14 g/mol. Its IUPAC name is trimethyl-[2-[[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]amino]-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[2-[[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]amino]-2-oxoethyl]azanium
• PubChem CID: 121434498
• Molecular Formula: C44H80N3O4+
• Molecular Weight: 715.14 g/mol
• Exact Mass: 714.61
• IUPAC Name: trimethyl-[2-[[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]amino]-2-oxoethyl]azanium
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@H](CNC(=O)C[N+](C)(C)C)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C44H79N3O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-51-44(50)41(39-45-43(49)40-47(3,4)5)46-42(48)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,41H,6-13,18-19,24-40H2,1-5H3,(H-,45,46,48,49)/p+1/b16-14-,17-15-,22-20-,23-21-/t41-/m0/s1
• InChIKey: FISDRRLETLKBIA-VHGBNYRASA-O
• XLogP: 10.46
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.14
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]amino]-2-oxoethyl]azanium?

The IUPAC name of trimethyl-[2-[[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]amino]-2-oxoethyl]azanium (CID 121434498) is trimethyl-[2-[[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]amino]-2-oxoethyl]azanium.

What is the SMILES notation for trimethyl-[2-[[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]amino]-2-oxoethyl]azanium?

The canonical SMILES for trimethyl-[2-[[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]amino]-2-oxoethyl]azanium is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@H](CNC(=O)C[N+](C)(C)C)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of trimethyl-[2-[[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]amino]-2-oxoethyl]azanium?

The InChIKey is FISDRRLETLKBIA-VHGBNYRASA-O. The full InChI is InChI=1S/C44H79N3O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-51-44(50)41(39-45-43(49)40-47(3,4)5)46-42(48)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,41H,6-13,18-19,24-40H2,1-5H3,(H-,45,46,48,49)/p+1/b16-14-,17-15-,22-20-,23-21-/t41-/m0/s1.

What are the key properties of trimethyl-[2-[[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]amino]-2-oxoethyl]azanium?

trimethyl-[2-[[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]amino]-2-oxoethyl]azanium has a molecular weight of 715.14 g/mol, XLogP of 10.46, 35 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 121434498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).