[3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium

C28H52N2O8+2 — CID 121454205

IUPAC[3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)C=CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C28H50N2O8/c1-29(2,3)21-23(19-25(31)32)37-27(35)17-15-13-11-9-7-8-10-12-14-16-18-28(36)38-24(20-26(33)34)22-30(4,5)6/h15,17,23-24H,7-14,16,18-22H2,1-6H3/p+2
InChIKeySXYBTUBROHEWDL-UHFFFAOYSA-P
MW544.73 g/mol
LogP3.63
Rot. Bonds22

About [3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium (PubChem CID 121454205) has the molecular formula C28H52N2O8+2 and a molecular weight of 544.73 g/mol. Its IUPAC name is [3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium
PubChem CID121454205
Molecular FormulaC28H52N2O8+2
Molecular Weight544.73 g/mol
Exact Mass544.37
IUPAC Name[3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)C=CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C28H50N2O8/c1-29(2,3)21-23(19-25(31)32)37-27(35)17-15-13-11-9-7-8-10-12-14-16-18-28(36)38-24(20-26(33)34)22-30(4,5)6/h15,17,23-24H,7-14,16,18-22H2,1-6H3/p+2
InChIKeySXYBTUBROHEWDL-UHFFFAOYSA-P
XLogP3.63
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.73
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-carboxy-2-[(2E,6E)-11-carboxyundeca-2,6-dienoyl]oxypropyl]-trimethylazanium
CID 156961849
[(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium
CID 88861957
[3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium
CID 156962714
[3-carboxy-2-[(Z)-13-carboxytridec-5-enoyl]oxypropyl]-trimethylazanium
CID 71464552
[3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium
CID 88664300
[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium
CID 156961947
(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium
CID 139920210
[(2R)-3-carboxy-2-[(Z)-(113C)octadec-9-enoyl]oxypropyl]-trimethylazanium
CID 117064252
[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
CID 175600253
[3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium
CID 138118657
[3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium
CID 156962302
[3-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium
CID 156962097

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium (CID 121454205) is [3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)OC(=O)C=CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium?
The InChIKey is SXYBTUBROHEWDL-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H50N2O8/c1-29(2,3)21-23(19-25(31)32)37-27(35)17-15-13-11-9-7-8-10-12-14-16-18-28(36)38-24(20-26(33)34)22-30(4,5)6/h15,17,23-24H,7-14,16,18-22H2,1-6H3/p+2.
What are the key properties of [3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium has a molecular weight of 544.73 g/mol, XLogP of 3.63, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 121454205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).