[3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium

C31H50NO4+ — CID 156962548

IUPAC[3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C31H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29H,5,8,11,14,17,20,23-28H2,1-4H3/p+1/b7-6+,10-9+,13-12+,16-15+,19-18+,22-21+
InChIKeyIFDZWUCFCCROPG-BUHCESQUSA-O
MW500.74 g/mol
LogP7.34
Rot. Bonds21

About [3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium (PubChem CID 156962548) has the molecular formula C31H50NO4+ and a molecular weight of 500.74 g/mol. Its IUPAC name is [3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium
PubChem CID156962548
Molecular FormulaC31H50NO4+
Molecular Weight500.74 g/mol
Exact Mass500.37
IUPAC Name[3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C31H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29H,5,8,11,14,17,20,23-28H2,1-4H3/p+1/b7-6+,10-9+,13-12+,16-15+,19-18+,22-21+
InChIKeyIFDZWUCFCCROPG-BUHCESQUSA-O
XLogP7.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.74
LogP ≤ 57.34
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-[(5E,8E,11Z,14Z,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropyl]-trimethylazanium
CID 138284223
[3-carboxy-2-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxypropyl]-trimethylazanium
CID 53477840
3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962547
3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 71464594
[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-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium
CID 138153222
[3-carboxy-2-[(9E,12E,15E)-17-hydroxyoctadeca-9,12,15-trienoyl]oxypropyl]-trimethylazanium
CID 156962405
[3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium
CID 156962302

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium (CID 156962548) is [3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium?
The InChIKey is IFDZWUCFCCROPG-BUHCESQUSA-O. The full InChI is InChI=1S/C31H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29H,5,8,11,14,17,20,23-28H2,1-4H3/p+1/b7-6+,10-9+,13-12+,16-15+,19-18+,22-21+.
What are the key properties of [3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium has a molecular weight of 500.74 g/mol, XLogP of 7.34, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 156962548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).