[(2R)-3-carboxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl]-trimethylazanium

C27H46NO4+ — CID 101431140

IUPAC[(2R)-3-carboxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl]-trimethylazanium
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h9-10,12-13,15-16,18-19,25H,5-8,11,14,17,20-24H2,1-4H3/p+1/b10-9-,13-12-,16-15-,19-18-/t25-/m1/s1
InChIKeyRBFQHRALHSUPIA-JTPUQHSZSA-O
MW448.67 g/mol
LogP6.22
Rot. Bonds19

About [(2R)-3-carboxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl]-trimethylazanium

[(2R)-3-carboxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl]-trimethylazanium (PubChem CID 101431140) has the molecular formula C27H46NO4+ and a molecular weight of 448.67 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl]-trimethylazanium
PubChem CID101431140
Molecular FormulaC27H46NO4+
Molecular Weight448.67 g/mol
Exact Mass448.34
IUPAC Name[(2R)-3-carboxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl]-trimethylazanium
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h9-10,12-13,15-16,18-19,25H,5-8,11,14,17,20-24H2,1-4H3/p+1/b10-9-,13-12-,16-15-,19-18-/t25-/m1/s1
InChIKeyRBFQHRALHSUPIA-JTPUQHSZSA-O
XLogP6.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.67
LogP ≤ 56.22
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 [(2R)-3-carboxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl]-trimethylazanium (CID 101431140) is [(2R)-3-carboxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl]-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-3-carboxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl]-trimethylazanium?
The InChIKey is RBFQHRALHSUPIA-JTPUQHSZSA-O. The full InChI is InChI=1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h9-10,12-13,15-16,18-19,25H,5-8,11,14,17,20-24H2,1-4H3/p+1/b10-9-,13-12-,16-15-,19-18-/t25-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl]-trimethylazanium?
[(2R)-3-carboxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl]-trimethylazanium has a molecular weight of 448.67 g/mol, XLogP of 6.22, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 101431140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).