[carboxy(hydroxy)methyl]-didecyl-methylazanium

C23H48NO3+ — CID 130276258

IUPAC[carboxy(hydroxy)methyl]-didecyl-methylazanium
SMILESCCCCCCCCCC[N+](C)(CCCCCCCCCC)C(O)C(=O)O
InChIInChI=1S/C23H47NO3/c1-4-6-8-10-12-14-16-18-20-24(3,22(25)23(26)27)21-19-17-15-13-11-9-7-5-2/h22,25H,4-21H2,1-3H3/p+1
InChIKeyNNHOEYGSGJFOLR-UHFFFAOYSA-O
MW386.64 g/mol
LogP6.12
Rot. Bonds20

About [carboxy(hydroxy)methyl]-didecyl-methylazanium

[carboxy(hydroxy)methyl]-didecyl-methylazanium (PubChem CID 130276258) has the molecular formula C23H48NO3+ and a molecular weight of 386.64 g/mol. Its IUPAC name is [carboxy(hydroxy)methyl]-didecyl-methylazanium.

Molecular Properties

Compound Name[carboxy(hydroxy)methyl]-didecyl-methylazanium
PubChem CID130276258
Molecular FormulaC23H48NO3+
Molecular Weight386.64 g/mol
Exact Mass386.36
IUPAC Name[carboxy(hydroxy)methyl]-didecyl-methylazanium
SMILESCCCCCCCCCC[N+](C)(CCCCCCCCCC)C(O)C(=O)O
InChIInChI=1S/C23H47NO3/c1-4-6-8-10-12-14-16-18-20-24(3,22(25)23(26)27)21-19-17-15-13-11-9-7-5-2/h22,25H,4-21H2,1-3H3/p+1
InChIKeyNNHOEYGSGJFOLR-UHFFFAOYSA-O
XLogP6.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.64
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-carboxyethyl-dodecyl-dimethylazanium
CID 19028565
1-hydroxyethyl-methyl-octadecyl-octylazanium bromide
CID 175221390
2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium
CID 90034253
carboxymethyl-docosyl-dimethylazanium
CID 21149404
acetic acid;didecyl(dimethyl)azanium
CID 87374171
carboxymethyl-hexadecyl-dimethylazanium chloride
CID 21069695
1-carboxyethyl(trihexyl)azanium
CID 139977305
bis(didecyl-(1-hydroxyethyl)-methylazanium);hexanedioate
CID 130404727
2,3-dihydroxybutanedioic acid;tetrabutylazanium
CID 87904025
2-[bis(1-carboxyethyl)-octadecylazaniumyl]propanoate
CID 177468186
2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate
CID 177474284
bis(2-carboxypropyl)-(hydroxymethyl)-octylazanium
CID 101279520

Frequently Asked Questions

What is the IUPAC name of [carboxy(hydroxy)methyl]-didecyl-methylazanium?
The IUPAC name of [carboxy(hydroxy)methyl]-didecyl-methylazanium (CID 130276258) is [carboxy(hydroxy)methyl]-didecyl-methylazanium.
What is the SMILES notation for [carboxy(hydroxy)methyl]-didecyl-methylazanium?
The canonical SMILES for [carboxy(hydroxy)methyl]-didecyl-methylazanium is CCCCCCCCCC[N+](C)(CCCCCCCCCC)C(O)C(=O)O.
What is the InChIKey of [carboxy(hydroxy)methyl]-didecyl-methylazanium?
The InChIKey is NNHOEYGSGJFOLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H47NO3/c1-4-6-8-10-12-14-16-18-20-24(3,22(25)23(26)27)21-19-17-15-13-11-9-7-5-2/h22,25H,4-21H2,1-3H3/p+1.
What are the key properties of [carboxy(hydroxy)methyl]-didecyl-methylazanium?
[carboxy(hydroxy)methyl]-didecyl-methylazanium has a molecular weight of 386.64 g/mol, XLogP of 6.12, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [carboxy(hydroxy)methyl]-didecyl-methylazanium is sourced from PubChem (CID 130276258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).