[3-carboxy-2-[(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoyl]oxypropyl]-trimethylazanium

C29H46NO5+ — CID 156962517

IUPAC[3-carboxy-2-[(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoyl]oxypropyl]-trimethylazanium
SMILESCC/C=C/C=C/C(O)C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C29H45NO5/c1-5-6-7-18-21-26(31)22-19-16-14-12-10-8-9-11-13-15-17-20-23-29(34)35-27(24-28(32)33)25-30(2,3)4/h6-7,9-12,15-19,21,26-27,31H,5,8,13-14,20,22-25H2,1-4H3/p+1/b7-6+,11-9+,12-10+,17-15+,19-16+,21-18+
InChIKeyYRSFEIALEMLSNL-LQWLKEIUSA-O
MW488.69 g/mol
LogP5.53
Rot. Bonds19

About [3-carboxy-2-[(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoyl]oxypropyl]-trimethylazanium (PubChem CID 156962517) has the molecular formula C29H46NO5+ and a molecular weight of 488.69 g/mol. Its IUPAC name is [3-carboxy-2-[(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoyl]oxypropyl]-trimethylazanium
PubChem CID156962517
Molecular FormulaC29H46NO5+
Molecular Weight488.69 g/mol
Exact Mass488.34
IUPAC Name[3-carboxy-2-[(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoyl]oxypropyl]-trimethylazanium
SMILESCC/C=C/C=C/C(O)C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C29H45NO5/c1-5-6-7-18-21-26(31)22-19-16-14-12-10-8-9-11-13-15-17-20-23-29(34)35-27(24-28(32)33)25-30(2,3)4/h6-7,9-12,15-19,21,26-27,31H,5,8,13-14,20,22-25H2,1-4H3/p+1/b7-6+,11-9+,12-10+,17-15+,19-16+,21-18+
InChIKeyYRSFEIALEMLSNL-LQWLKEIUSA-O
XLogP5.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.69
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4E,7E,11E,13E,16E,19E)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962510
3-[(4E,6E,10E,13E,16E,19E)-8-hydroxydocosa-4,6,10,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962524
[3-carboxy-2-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxypropyl]-trimethylazanium
CID 53477840
[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-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium
CID 156962548
3-[(4E,7E,10E,13E,16E,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962518
[3-carboxy-2-[(4E,7E,11E)-10-hydroxy-12-[5-hydroxy-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]dodeca-4,7,11-trienoyl]oxypropyl]-trimethylazanium
CID 156962844
(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoic acid
CID 171376368
[3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium
CID 138153222
[3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium
CID 89350727
(4Z,7Z,10Z,12E,14R,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid
CID 52921999
(4E,7E,10E,13E,15E,19E)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoic acid
CID 20839260

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoyl]oxypropyl]-trimethylazanium (CID 156962517) is [3-carboxy-2-[(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoyl]oxypropyl]-trimethylazanium is CC/C=C/C=C/C(O)C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoyl]oxypropyl]-trimethylazanium?
The InChIKey is YRSFEIALEMLSNL-LQWLKEIUSA-O. The full InChI is InChI=1S/C29H45NO5/c1-5-6-7-18-21-26(31)22-19-16-14-12-10-8-9-11-13-15-17-20-23-29(34)35-27(24-28(32)33)25-30(2,3)4/h6-7,9-12,15-19,21,26-27,31H,5,8,13-14,20,22-25H2,1-4H3/p+1/b7-6+,11-9+,12-10+,17-15+,19-16+,21-18+.
What are the key properties of [3-carboxy-2-[(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoyl]oxypropyl]-trimethylazanium has a molecular weight of 488.69 g/mol, XLogP of 5.53, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 156962517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).