trimethyl-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium

C50H92NO6+ — CID 134205304

About trimethyl-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium

trimethyl-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium (PubChem CID 134205304) has the molecular formula C50H92NO6+ and a molecular weight of 803.29 g/mol. Its IUPAC name is trimethyl-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium
• PubChem CID: 134205304
• Molecular Formula: C50H92NO6+
• Molecular Weight: 803.29 g/mol
• Exact Mass: 802.69
• IUPAC Name: trimethyl-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)(COC(=O)CCCCCCC/C=C\CCCC)C[N+](C)(C)C
• InChI: InChI=1S/C50H92NO6/c1-7-10-13-16-19-22-25-28-31-34-37-40-47(52)55-44-50(43-51(4,5)6,45-56-48(53)41-38-35-32-29-26-23-20-17-14-11-8-2)46-57-49(54)42-39-36-33-30-27-24-21-18-15-12-9-3/h16-21H,7-15,22-46H2,1-6H3/q+1/b19-16-,20-17-,21-18-
• InChIKey: VMIQFGQCSQCPRW-JFJOQQEJSA-N
• XLogP: 13.74
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.29
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium?

The IUPAC name of trimethyl-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium (CID 134205304) is trimethyl-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium.

What is the SMILES notation for trimethyl-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium?

The canonical SMILES for trimethyl-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium is CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)(COC(=O)CCCCCCC/C=C\CCCC)C[N+](C)(C)C.

What is the InChIKey of trimethyl-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium?

The InChIKey is VMIQFGQCSQCPRW-JFJOQQEJSA-N. The full InChI is InChI=1S/C50H92NO6/c1-7-10-13-16-19-22-25-28-31-34-37-40-47(52)55-44-50(43-51(4,5)6,45-56-48(53)41-38-35-32-29-26-23-20-17-14-11-8-2)46-57-49(54)42-39-36-33-30-27-24-21-18-15-12-9-3/h16-21H,7-15,22-46H2,1-6H3/q+1/b19-16-,20-17-,21-18-.

What are the key properties of trimethyl-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium?

trimethyl-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium has a molecular weight of 803.29 g/mol, XLogP of 13.74, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium is sourced from PubChem (CID 134205304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).