[3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium

C23H40NO4+ — CID 156962302

IUPAC[3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium
SMILESC/C=C/CC/C=C/CC/C=C/CCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C23H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h5-6,9-10,13-14,21H,7-8,11-12,15-20H2,1-4H3/p+1/b6-5+,10-9+,14-13+
InChIKeyZHQJBIQDKNBFDS-ITJAWTGISA-O
MW394.58 g/mol
LogP4.89
Rot. Bonds16

About [3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium (PubChem CID 156962302) has the molecular formula C23H40NO4+ and a molecular weight of 394.58 g/mol. Its IUPAC name is [3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium
PubChem CID156962302
Molecular FormulaC23H40NO4+
Molecular Weight394.58 g/mol
Exact Mass394.30
IUPAC Name[3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium
SMILESC/C=C/CC/C=C/CC/C=C/CCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C23H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h5-6,9-10,13-14,21H,7-8,11-12,15-20H2,1-4H3/p+1/b6-5+,10-9+,14-13+
InChIKeyZHQJBIQDKNBFDS-ITJAWTGISA-O
XLogP4.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

[3-carboxy-2-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium
CID 156962606
[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-pentadec-6-enoyloxypropyl)-trimethylazanium
CID 139920210
[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium
CID 156961947
[(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,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium
CID 156962548
[3-carboxy-2-[(5E,7E)-nona-5,7-dienoyl]oxypropyl]-trimethylazanium
CID 156962747
[3-carboxy-2-[(6E,8E,10E)-13-carboxytrideca-6,8,10-trienoyl]oxypropyl]-trimethylazanium
CID 156962156
[3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium
CID 121454205

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium (CID 156962302) is [3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium is C/C=C/CC/C=C/CC/C=C/CCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium?
The InChIKey is ZHQJBIQDKNBFDS-ITJAWTGISA-O. The full InChI is InChI=1S/C23H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h5-6,9-10,13-14,21H,7-8,11-12,15-20H2,1-4H3/p+1/b6-5+,10-9+,14-13+.
What are the key properties of [3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium has a molecular weight of 394.58 g/mol, XLogP of 4.89, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 156962302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).