(3-carboxy-2-hydroxyhenicos-12-enyl)-trimethylazanium

C25H50NO3+ — CID 56620049

IUPAC(3-carboxy-2-hydroxyhenicos-12-enyl)-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCC(C(=O)O)C(O)C[N+](C)(C)C
InChIInChI=1S/C25H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25(28)29)24(27)22-26(2,3)4/h12-13,23-24,27H,5-11,14-22H2,1-4H3/p+1
InChIKeyRJBWSYZGIPVWLS-UHFFFAOYSA-O
MW412.68 g/mol
LogP6.18
Rot. Bonds20

About (3-carboxy-2-hydroxyhenicos-12-enyl)-trimethylazanium

(3-carboxy-2-hydroxyhenicos-12-enyl)-trimethylazanium (PubChem CID 56620049) has the molecular formula C25H50NO3+ and a molecular weight of 412.68 g/mol. Its IUPAC name is (3-carboxy-2-hydroxyhenicos-12-enyl)-trimethylazanium.

Molecular Properties

Compound Name(3-carboxy-2-hydroxyhenicos-12-enyl)-trimethylazanium
PubChem CID56620049
Molecular FormulaC25H50NO3+
Molecular Weight412.68 g/mol
Exact Mass412.38
IUPAC Name(3-carboxy-2-hydroxyhenicos-12-enyl)-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCC(C(=O)O)C(O)C[N+](C)(C)C
InChIInChI=1S/C25H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25(28)29)24(27)22-26(2,3)4/h12-13,23-24,27H,5-11,14-22H2,1-4H3/p+1
InChIKeyRJBWSYZGIPVWLS-UHFFFAOYSA-O
XLogP6.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.68
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-trimethylazanium
CID 6912389
[(2R)-3-carboxy-2-[(Z)-octadec-9-enoyl]oxypropyl]-trimethylazanium
CID 46907934
[(2R)-3-carboxy-2-[(Z)-tetracos-15-enoyl]oxypropyl]-trimethylazanium
CID 156907996
[(2R)-3-carboxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl]-trimethylazanium
CID 6450016
[(2R)-3-carboxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl]-trimethylazanium
CID 156908016
3-Hydroxypalmitoleoylcarnitine
CID 71464549
(5Z)-13-carboxytridec-5-enoylcarnitine
CID 71464551
3-Hydroxylinoleoylcarnitine
CID 71464556
(9Z)-3-hydroxyoctadecenoylcarnitine
CID 71464558
[3-carboxy-2-[(E)-tetradec-9-enoyl]oxypropyl]-trimethylazanium
CID 138116408
CID 138149190
CID 138149190
[3-carboxy-2-[(E)-icos-11-enoyl]oxypropyl]-trimethylazanium
CID 138240086

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-hydroxyhenicos-12-enyl)-trimethylazanium?
The IUPAC name of (3-carboxy-2-hydroxyhenicos-12-enyl)-trimethylazanium (CID 56620049) is (3-carboxy-2-hydroxyhenicos-12-enyl)-trimethylazanium.
What is the SMILES notation for (3-carboxy-2-hydroxyhenicos-12-enyl)-trimethylazanium?
The canonical SMILES for (3-carboxy-2-hydroxyhenicos-12-enyl)-trimethylazanium is CCCCCCCCC=CCCCCCCCCC(C(=O)O)C(O)C[N+](C)(C)C.
What is the InChIKey of (3-carboxy-2-hydroxyhenicos-12-enyl)-trimethylazanium?
The InChIKey is RJBWSYZGIPVWLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25(28)29)24(27)22-26(2,3)4/h12-13,23-24,27H,5-11,14-22H2,1-4H3/p+1.
What are the key properties of (3-carboxy-2-hydroxyhenicos-12-enyl)-trimethylazanium?
(3-carboxy-2-hydroxyhenicos-12-enyl)-trimethylazanium has a molecular weight of 412.68 g/mol, XLogP of 6.18, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-hydroxyhenicos-12-enyl)-trimethylazanium is sourced from PubChem (CID 56620049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).