[3-carboxy-2-[(5E,7E)-3-hydroxytrideca-5,7-dienoyl]oxypropyl]-trimethylazanium

C20H36NO5+ — CID 156961979

IUPAC[3-carboxy-2-[(5E,7E)-3-hydroxytrideca-5,7-dienoyl]oxypropyl]-trimethylazanium
SMILESCCCCC/C=C/C=C/CC(O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C20H35NO5/c1-5-6-7-8-9-10-11-12-13-17(22)14-20(25)26-18(15-19(23)24)16-21(2,3)4/h9-12,17-18,22H,5-8,13-16H2,1-4H3/p+1/b10-9+,12-11+
InChIKeyIVIYURUSLMLSTM-HULFFUFUSA-O
MW370.51 g/mol
LogP2.91
Rot. Bonds14

About [3-carboxy-2-[(5E,7E)-3-hydroxytrideca-5,7-dienoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(5E,7E)-3-hydroxytrideca-5,7-dienoyl]oxypropyl]-trimethylazanium (PubChem CID 156961979) has the molecular formula C20H36NO5+ and a molecular weight of 370.51 g/mol. Its IUPAC name is [3-carboxy-2-[(5E,7E)-3-hydroxytrideca-5,7-dienoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(5E,7E)-3-hydroxytrideca-5,7-dienoyl]oxypropyl]-trimethylazanium
PubChem CID156961979
Molecular FormulaC20H36NO5+
Molecular Weight370.51 g/mol
Exact Mass370.26
IUPAC Name[3-carboxy-2-[(5E,7E)-3-hydroxytrideca-5,7-dienoyl]oxypropyl]-trimethylazanium
SMILESCCCCC/C=C/C=C/CC(O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C20H35NO5/c1-5-6-7-8-9-10-11-12-13-17(22)14-20(25)26-18(15-19(23)24)16-21(2,3)4/h9-12,17-18,22H,5-8,13-16H2,1-4H3/p+1/b10-9+,12-11+
InChIKeyIVIYURUSLMLSTM-HULFFUFUSA-O
XLogP2.91
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-carboxy-2-[(5E,9E)-3-hydroxytrideca-5,9-dienoyl]oxypropyl]-trimethylazanium
CID 156961969
[3-carboxy-2-[(7E,10E,13E,16E)-3-hydroxydocosa-7,10,13,16-tetraenoyl]oxypropyl]-trimethylazanium
CID 156962496
[3-carboxy-2-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxypropyl]-trimethylazanium
CID 71464557
[3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium
CID 156961765
[3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium
CID 89350727
[3-carboxy-2-[(2E,4E)-hexadeca-2,4-dienoyl]oxypropyl]-trimethylazanium
CID 156962270
(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-dodec-3-enoyloxypropyl)-trimethylazanium
CID 123828286
[(2R)-3-carboxy-2-[(3R)-3-hydroxytetradecanoyl]oxypropyl]-trimethylazanium
CID 170897818

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(5E,7E)-3-hydroxytrideca-5,7-dienoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(5E,7E)-3-hydroxytrideca-5,7-dienoyl]oxypropyl]-trimethylazanium (CID 156961979) is [3-carboxy-2-[(5E,7E)-3-hydroxytrideca-5,7-dienoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(5E,7E)-3-hydroxytrideca-5,7-dienoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(5E,7E)-3-hydroxytrideca-5,7-dienoyl]oxypropyl]-trimethylazanium is CCCCC/C=C/C=C/CC(O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[(5E,7E)-3-hydroxytrideca-5,7-dienoyl]oxypropyl]-trimethylazanium?
The InChIKey is IVIYURUSLMLSTM-HULFFUFUSA-O. The full InChI is InChI=1S/C20H35NO5/c1-5-6-7-8-9-10-11-12-13-17(22)14-20(25)26-18(15-19(23)24)16-21(2,3)4/h9-12,17-18,22H,5-8,13-16H2,1-4H3/p+1/b10-9+,12-11+.
What are the key properties of [3-carboxy-2-[(5E,7E)-3-hydroxytrideca-5,7-dienoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(5E,7E)-3-hydroxytrideca-5,7-dienoyl]oxypropyl]-trimethylazanium has a molecular weight of 370.51 g/mol, XLogP of 2.91, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(5E,7E)-3-hydroxytrideca-5,7-dienoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 156961979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).