[3-carboxy-2-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxypropyl]-trimethylazanium

C29H50NO4+ — CID 138149190

IUPAC[3-carboxy-2-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxypropyl]-trimethylazanium
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C29H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,9-10,12-13,15-16,27H,5,8,11,14,17-26H2,1-4H3/p+1/b7-6+,10-9+,13-12+,16-15+
InChIKeyDZMCTWIUTJHPSM-CGRWFSSPSA-O
MW476.72 g/mol
LogP7.01
Rot. Bonds21

About [3-carboxy-2-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxypropyl]-trimethylazanium (PubChem CID 138149190) has the molecular formula C29H50NO4+ and a molecular weight of 476.72 g/mol. Its IUPAC name is [3-carboxy-2-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxypropyl]-trimethylazanium
PubChem CID138149190
Molecular FormulaC29H50NO4+
Molecular Weight476.72 g/mol
Exact Mass476.37
IUPAC Name[3-carboxy-2-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxypropyl]-trimethylazanium
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C29H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,9-10,12-13,15-16,27H,5,8,11,14,17-26H2,1-4H3/p+1/b7-6+,10-9+,13-12+,16-15+
InChIKeyDZMCTWIUTJHPSM-CGRWFSSPSA-O
XLogP7.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.72
LogP ≤ 57.01
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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Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxypropyl]-trimethylazanium (CID 138149190) is [3-carboxy-2-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxypropyl]-trimethylazanium is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxypropyl]-trimethylazanium?
The InChIKey is DZMCTWIUTJHPSM-CGRWFSSPSA-O. The full InChI is InChI=1S/C29H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,9-10,12-13,15-16,27H,5,8,11,14,17-26H2,1-4H3/p+1/b7-6+,10-9+,13-12+,16-15+.
What are the key properties of [3-carboxy-2-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxypropyl]-trimethylazanium has a molecular weight of 476.72 g/mol, XLogP of 7.01, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 138149190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).