[1-carboxy-3-(3-hexacosanoyloxy-2-hydroxypropoxy)propyl]-trimethylazanium

C36H72NO6+ — CID 133017406

IUPAC[1-carboxy-3-(3-hexacosanoyloxy-2-hydroxypropoxy)propyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COCCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C36H71NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-35(39)43-32-33(38)31-42-30-29-34(36(40)41)37(2,3)4/h33-34,38H,5-32H2,1-4H3/p+1
InChIKeyDOQKKKVPQMNABC-UHFFFAOYSA-O
MW614.97 g/mol
LogP8.84
Rot. Bonds33

About [1-carboxy-3-(3-hexacosanoyloxy-2-hydroxypropoxy)propyl]-trimethylazanium

[1-carboxy-3-(3-hexacosanoyloxy-2-hydroxypropoxy)propyl]-trimethylazanium (PubChem CID 133017406) has the molecular formula C36H72NO6+ and a molecular weight of 614.97 g/mol. Its IUPAC name is [1-carboxy-3-(3-hexacosanoyloxy-2-hydroxypropoxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-3-(3-hexacosanoyloxy-2-hydroxypropoxy)propyl]-trimethylazanium
PubChem CID133017406
Molecular FormulaC36H72NO6+
Molecular Weight614.97 g/mol
Exact Mass614.54
IUPAC Name[1-carboxy-3-(3-hexacosanoyloxy-2-hydroxypropoxy)propyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COCCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C36H71NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-35(39)43-32-33(38)31-42-30-29-34(36(40)41)37(2,3)4/h33-34,38H,5-32H2,1-4H3/p+1
InChIKeyDOQKKKVPQMNABC-UHFFFAOYSA-O
XLogP8.84
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.97
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-carboxy-3-[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium
CID 138175540
[1-carboxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 138155638
[1-carboxy-3-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 138148551
[1-carboxy-3-[2-hydroxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium
CID 134719034
[1-carboxy-3-(3-decanoyloxy-2-henicosanoyloxypropoxy)propyl]-trimethylazanium
CID 133008491
[1-carboxy-3-(3-octadecanoyloxy-2-tridecanoyloxypropoxy)propyl]-trimethylazanium
CID 133001453
[1-carboxy-3-(2-henicosanoyloxy-3-nonanoyloxypropoxy)propyl]-trimethylazanium
CID 138126428
[1-carboxy-3-(2-decanoyloxy-3-docosanoyloxypropoxy)propyl]-trimethylazanium
CID 132999865
[1-carboxy-3-(3-dodecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium
CID 133012323
[1-carboxy-3-[2,3-di(pentadecanoyloxy)propoxy]propyl]-trimethylazanium
CID 133002517
[1-carboxy-3-(2-hexadecanoyloxy-3-undecanoyloxypropoxy)propyl]-trimethylazanium
CID 133003221
[1-carboxy-3-(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)propyl]-trimethylazanium
CID 133002653

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-(3-hexacosanoyloxy-2-hydroxypropoxy)propyl]-trimethylazanium?
The IUPAC name of [1-carboxy-3-(3-hexacosanoyloxy-2-hydroxypropoxy)propyl]-trimethylazanium (CID 133017406) is [1-carboxy-3-(3-hexacosanoyloxy-2-hydroxypropoxy)propyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-3-(3-hexacosanoyloxy-2-hydroxypropoxy)propyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-3-(3-hexacosanoyloxy-2-hydroxypropoxy)propyl]-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COCCC(C(=O)O)[N+](C)(C)C.
What is the InChIKey of [1-carboxy-3-(3-hexacosanoyloxy-2-hydroxypropoxy)propyl]-trimethylazanium?
The InChIKey is DOQKKKVPQMNABC-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H71NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-35(39)43-32-33(38)31-42-30-29-34(36(40)41)37(2,3)4/h33-34,38H,5-32H2,1-4H3/p+1.
What are the key properties of [1-carboxy-3-(3-hexacosanoyloxy-2-hydroxypropoxy)propyl]-trimethylazanium?
[1-carboxy-3-(3-hexacosanoyloxy-2-hydroxypropoxy)propyl]-trimethylazanium has a molecular weight of 614.97 g/mol, XLogP of 8.84, 33 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-3-(3-hexacosanoyloxy-2-hydroxypropoxy)propyl]-trimethylazanium is sourced from PubChem (CID 133017406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).