[(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium

C25H46NO4+ — CID 169443035

IUPAC[(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium
SMILES[2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/p+1/b10-9-,13-12-/t23-/m1/s1/i2D3
InChIKeyMJLXQSQYKZWZCB-HFPRWIQZSA-O
MW427.66 g/mol
LogP5.89
Rot. Bonds20

About [(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium

[(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium (PubChem CID 169443035) has the molecular formula C25H46NO4+ and a molecular weight of 427.66 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium
PubChem CID169443035
Molecular FormulaC25H46NO4+
Molecular Weight427.66 g/mol
Exact Mass427.36
IUPAC Name[(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium
SMILES[2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/p+1/b10-9-,13-12-/t23-/m1/s1/i2D3
InChIKeyMJLXQSQYKZWZCB-HFPRWIQZSA-O
XLogP5.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.66
LogP ≤ 55.89
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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Related Compounds

[(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 169446894
(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-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium
CID 156962548
[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium
CID 156961947
[3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium
CID 89350727
3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962554
3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 51000598
3-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 71464545
3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxyhexanoic acid
CID 171117390

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium?
The IUPAC name of [(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium (CID 169443035) is [(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium?
The canonical SMILES for [(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium is [2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium?
The InChIKey is MJLXQSQYKZWZCB-HFPRWIQZSA-O. The full InChI is InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/p+1/b10-9-,13-12-/t23-/m1/s1/i2D3.
What are the key properties of [(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium?
[(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium has a molecular weight of 427.66 g/mol, XLogP of 5.89, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium is sourced from PubChem (CID 169443035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).