trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]azanium chloride

C45H86ClNO2 — CID 140625485

About trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]azanium chloride

trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]azanium chloride (PubChem CID 140625485) has the molecular formula C45H86ClNO2 and a molecular weight of 708.64 g/mol. Its IUPAC name is trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]azanium chloride.

Molecular Properties

• Compound Name: trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]azanium chloride
• PubChem CID: 140625485
• Molecular Formula: C45H86ClNO2
• Molecular Weight: 708.64 g/mol
• Exact Mass: 707.63
• IUPAC Name: trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]azanium chloride
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCCCCCCCCC)OC2CC([N+](C)(C)C)CC2O1.[Cl-]
• InChI: InChI=1S/C45H86NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(47-43-40-42(46(3,4)5)41-44(43)48-45)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h14,16,20,22,42-44H,6-13,15,17-19,21,23-41H2,1-5H3;1H/q+1;/p-1/b16-14-,22-20-
• InChIKey: UVMMMGSEACUHLF-VHXLSOEHSA-M
• XLogP: 11.19
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 33
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.64
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]azanium chloride?

The IUPAC name of trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]azanium chloride (CID 140625485) is trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]azanium chloride.

What is the SMILES notation for trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]azanium chloride?

The canonical SMILES for trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]azanium chloride is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCCCCCCCCC)OC2CC([N+](C)(C)C)CC2O1.[Cl-].

What is the InChIKey of trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]azanium chloride?

The InChIKey is UVMMMGSEACUHLF-VHXLSOEHSA-M. The full InChI is InChI=1S/C45H86NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(47-43-40-42(46(3,4)5)41-44(43)48-45)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h14,16,20,22,42-44H,6-13,15,17-19,21,23-41H2,1-5H3;1H/q+1;/p-1/b16-14-,22-20-;.

What are the key properties of trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]azanium chloride?

trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]azanium chloride has a molecular weight of 708.64 g/mol, XLogP of 11.19, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]azanium chloride is sourced from PubChem (CID 140625485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).