1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine;bis([2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-trimethylazanium);iodomethane;methane;chloride;iodide

C130H244ClI2N3O6 — CID 159708470

About 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine;bis([2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-trimethylazanium);iodomethane;methane;chloride;iodide

1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine;bis([2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-trimethylazanium);iodomethane;methane;chloride;iodide (PubChem CID 159708470) has the molecular formula C130H244ClI2N3O6 and a molecular weight of 2234.66 g/mol. Its IUPAC name is 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine;bis([2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-trimethylazanium);iodomethane;methane;chloride;iodide.

Molecular Properties

• Compound Name: 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine;bis([2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-trimethylazanium);iodomethane;methane;chloride;iodide
• PubChem CID: 159708470
• Molecular Formula: C130H244ClI2N3O6
• Molecular Weight: 2234.66 g/mol
• Exact Mass: 2232.67
• IUPAC Name: 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine;bis([2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-trimethylazanium);iodomethane;methane;chloride;iodide
• SMILES: C.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CN(C)C)O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(C[N+](C)(C)C)O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(C[N+](C)(C)C)O1.CI.[Cl-].[I-]
• InChI: InChI=1S/2C43H80NO2.C42H77NO2.CH3I.CH4.ClH.HI/c2*1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(45-41-42(46-43)40-44(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44-40-41(45-42)39-43(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-2;;;/h2*14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3;13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3;1H3;1H4;2*1H/q2*+1;;;;;/p-2/b2*16-14-,17-15-,22-20-,23-21-;15-13-,16-14-,21-19-,22-20-
• InChIKey: WBPBYZRMCSNSAE-AWEGBQRVSA-L
• XLogP: 35.19
• TPSA: 58.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 96
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2234.66
LogP ≤ 5	35.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine;bis([2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-trimethylazanium);iodomethane;methane;chloride;iodide?

The IUPAC name of 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine;bis([2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-trimethylazanium);iodomethane;methane;chloride;iodide (CID 159708470) is 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine;bis([2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-trimethylazanium);iodomethane;methane;chloride;iodide.

What is the SMILES notation for 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine;bis([2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-trimethylazanium);iodomethane;methane;chloride;iodide?

The canonical SMILES for 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine;bis([2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-trimethylazanium);iodomethane;methane;chloride;iodide is C.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CN(C)C)O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(C[N+](C)(C)C)O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(C[N+](C)(C)C)O1.CI.[Cl-].[I-].

What is the InChIKey of 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine;bis([2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-trimethylazanium);iodomethane;methane;chloride;iodide?

The InChIKey is WBPBYZRMCSNSAE-AWEGBQRVSA-L. The full InChI is InChI=1S/2C43H80NO2.C42H77NO2.CH3I.CH4.ClH.HI/c2*1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(45-41-42(46-43)40-44(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44-40-41(45-42)39-43(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-2;;;/h2*14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3;13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3;1H3;1H4;2*1H/q2*+1;;;;;/p-2/b2*16-14-,17-15-,22-20-,23-21-;15-13-,16-14-,21-19-,22-20-;;;;.

What are the key properties of 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine;bis([2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-trimethylazanium);iodomethane;methane;chloride;iodide?

1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine;bis([2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-trimethylazanium);iodomethane;methane;chloride;iodide has a molecular weight of 2234.66 g/mol, XLogP of 35.19, 96 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine;bis([2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-trimethylazanium);iodomethane;methane;chloride;iodide is sourced from PubChem (CID 159708470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).