2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;methanesulfonic acid

C43H84NO7S+ — CID 123134314

IUPAC2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;methanesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.CS(=O)(=O)O
InChIInChI=1S/C42H80NO4.CH4O3S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-40(38-43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-5(2,3)4/h20-23,40H,6-19,24-39H2,1-5H3;1H3,(H,2,3,4)/q+1;/b22-20-,23-21-;
InChIKeyAPGRDDRQPNSEQY-LQDDAWAPSA-N
MW759.21 g/mol
LogP11.73
Rot. Bonds35

About 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;methanesulfonic acid

2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;methanesulfonic acid (PubChem CID 123134314) has the molecular formula C43H84NO7S+ and a molecular weight of 759.21 g/mol. Its IUPAC name is 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;methanesulfonic acid.

Molecular Properties

Compound Name2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;methanesulfonic acid
PubChem CID123134314
Molecular FormulaC43H84NO7S+
Molecular Weight759.21 g/mol
Exact Mass758.60
IUPAC Name2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;methanesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.CS(=O)(=O)O
InChIInChI=1S/C42H80NO4.CH4O3S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-40(38-43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-5(2,3)4/h20-23,40H,6-19,24-39H2,1-5H3;1H3,(H,2,3,4)/q+1;/b22-20-,23-21-;
InChIKeyAPGRDDRQPNSEQY-LQDDAWAPSA-N
XLogP11.73
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.21
LogP ≤ 511.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-tris(trideuteriomethyl)azanium
CID 163322081
[2-[[(2R)-2,3-di(octadec-9-enoyloxy)propoxy]-hydroxyphosphoryl]oxy-3-hexanoyloxypropyl]-trimethylazanium
CID 123659027
[2-[(Z)-docos-13-enoyl]oxy-3-nonadecanoyloxypropyl] (Z)-tetracos-13-enoate
CID 165222699
[2-[(Z)-icos-11-enoyl]oxy-3-octadecanoyloxypropyl] dotriacontanoate
CID 165319228
[3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 165210225
[(2R)-3-hexadecanoyloxy-2-nonadecanoyloxypropyl] (E)-icos-11-enoate
CID 134768430
[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] dotriacontanoate
CID 165268615
[2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] hexatriacontanoate
CID 165248785
(3-hexadec-9-enoyloxy-2-octadec-9-enoyloxypropyl) octadec-9-enoate
CID 85034386
(3-pentadecanoyloxy-2-tricosanoyloxypropyl) (Z)-tetratriacont-23-enoate
CID 165286631
[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropyl] (Z)-docos-11-enoate
CID 56938030
[3-[(Z)-icos-11-enoyl]oxy-2-pentacosanoyloxypropyl] heptacosanoate
CID 165275305

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;methanesulfonic acid?
The IUPAC name of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;methanesulfonic acid (CID 123134314) is 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;methanesulfonic acid.
What is the SMILES notation for 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;methanesulfonic acid?
The canonical SMILES for 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;methanesulfonic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.CS(=O)(=O)O.
What is the InChIKey of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;methanesulfonic acid?
The InChIKey is APGRDDRQPNSEQY-LQDDAWAPSA-N. The full InChI is InChI=1S/C42H80NO4.CH4O3S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-40(38-43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-5(2,3)4/h20-23,40H,6-19,24-39H2,1-5H3;1H3,(H,2,3,4)/q+1;/b22-20-,23-21-;.
What are the key properties of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;methanesulfonic acid?
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;methanesulfonic acid has a molecular weight of 759.21 g/mol, XLogP of 11.73, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;methanesulfonic acid is sourced from PubChem (CID 123134314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).