[3-carboxy-2-[(2E,6E)-11-carboxyundeca-2,6-dienoyl]oxypropyl]-trimethylazanium

C19H32NO6+ — CID 156961849

IUPAC[3-carboxy-2-[(2E,6E)-11-carboxyundeca-2,6-dienoyl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)/C=C/CC/C=C/CCCCC(=O)O
InChIInChI=1S/C19H31NO6/c1-20(2,3)15-16(14-18(23)24)26-19(25)13-11-9-7-5-4-6-8-10-12-17(21)22/h4-5,11,13,16H,6-10,12,14-15H2,1-3H3,(H-,21,22,23,24)/p+1/b5-4+,13-11+
InChIKeyANDHJBPFHRVELN-FPHDLJRASA-O
MW370.47 g/mol
LogP2.62
Rot. Bonds14

About [3-carboxy-2-[(2E,6E)-11-carboxyundeca-2,6-dienoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(2E,6E)-11-carboxyundeca-2,6-dienoyl]oxypropyl]-trimethylazanium (PubChem CID 156961849) has the molecular formula C19H32NO6+ and a molecular weight of 370.47 g/mol. Its IUPAC name is [3-carboxy-2-[(2E,6E)-11-carboxyundeca-2,6-dienoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(2E,6E)-11-carboxyundeca-2,6-dienoyl]oxypropyl]-trimethylazanium
PubChem CID156961849
Molecular FormulaC19H32NO6+
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name[3-carboxy-2-[(2E,6E)-11-carboxyundeca-2,6-dienoyl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)/C=C/CC/C=C/CCCCC(=O)O
InChIInChI=1S/C19H31NO6/c1-20(2,3)15-16(14-18(23)24)26-19(25)13-11-9-7-5-4-6-8-10-12-17(21)22/h4-5,11,13,16H,6-10,12,14-15H2,1-3H3,(H-,21,22,23,24)/p+1/b5-4+,13-11+
InChIKeyANDHJBPFHRVELN-FPHDLJRASA-O
XLogP2.62
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium
CID 121454205
[3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium
CID 156962714
[(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium
CID 88861957
[3-carboxy-2-[(Z)-13-carboxytridec-5-enoyl]oxypropyl]-trimethylazanium
CID 71464552
[3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium
CID 156962302
[(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium
CID 53252491
[3-carboxy-2-[(2E,4E)-hexadeca-2,4-dienoyl]oxypropyl]-trimethylazanium
CID 156962270
(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium
CID 139920210
[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium
CID 156961947
[3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium
CID 88664300
[(2R)-3-carboxy-2-[(Z)-(113C)octadec-9-enoyl]oxypropyl]-trimethylazanium
CID 117064252
[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
CID 175600253

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(2E,6E)-11-carboxyundeca-2,6-dienoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(2E,6E)-11-carboxyundeca-2,6-dienoyl]oxypropyl]-trimethylazanium (CID 156961849) is [3-carboxy-2-[(2E,6E)-11-carboxyundeca-2,6-dienoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(2E,6E)-11-carboxyundeca-2,6-dienoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(2E,6E)-11-carboxyundeca-2,6-dienoyl]oxypropyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)OC(=O)/C=C/CC/C=C/CCCCC(=O)O.
What is the InChIKey of [3-carboxy-2-[(2E,6E)-11-carboxyundeca-2,6-dienoyl]oxypropyl]-trimethylazanium?
The InChIKey is ANDHJBPFHRVELN-FPHDLJRASA-O. The full InChI is InChI=1S/C19H31NO6/c1-20(2,3)15-16(14-18(23)24)26-19(25)13-11-9-7-5-4-6-8-10-12-17(21)22/h4-5,11,13,16H,6-10,12,14-15H2,1-3H3,(H-,21,22,23,24)/p+1/b5-4+,13-11+.
What are the key properties of [3-carboxy-2-[(2E,6E)-11-carboxyundeca-2,6-dienoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(2E,6E)-11-carboxyundeca-2,6-dienoyl]oxypropyl]-trimethylazanium has a molecular weight of 370.47 g/mol, XLogP of 2.62, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(2E,6E)-11-carboxyundeca-2,6-dienoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 156961849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).