3-carboxypropyl-(2-hydroxy-2-methylnonadecyl)-dimethylazanium

C26H54NO3+ — CID 88682312

IUPAC3-carboxypropyl-(2-hydroxy-2-methylnonadecyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(C)(O)C[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C26H53NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(2,30)24-27(3,4)23-20-21-25(28)29/h30H,5-24H2,1-4H3/p+1
InChIKeyQWSDFDGYBCQWRI-UHFFFAOYSA-O
MW428.72 g/mol
LogP6.94
Rot. Bonds22

About 3-carboxypropyl-(2-hydroxy-2-methylnonadecyl)-dimethylazanium

3-carboxypropyl-(2-hydroxy-2-methylnonadecyl)-dimethylazanium (PubChem CID 88682312) has the molecular formula C26H54NO3+ and a molecular weight of 428.72 g/mol. Its IUPAC name is 3-carboxypropyl-(2-hydroxy-2-methylnonadecyl)-dimethylazanium.

Molecular Properties

Compound Name3-carboxypropyl-(2-hydroxy-2-methylnonadecyl)-dimethylazanium
PubChem CID88682312
Molecular FormulaC26H54NO3+
Molecular Weight428.72 g/mol
Exact Mass428.41
IUPAC Name3-carboxypropyl-(2-hydroxy-2-methylnonadecyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(C)(O)C[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C26H53NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(2,30)24-27(3,4)23-20-21-25(28)29/h30H,5-24H2,1-4H3/p+1
InChIKeyQWSDFDGYBCQWRI-UHFFFAOYSA-O
XLogP6.94
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.72
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium
CID 88681995
2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium
CID 88681874
carboxymethyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium
CID 88683107
6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate
CID 88682309
3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate
CID 88681960
7-hydroxy-7-methyldodecanoic acid
CID 21420590
3-carboxypropyl-dimethyl-octadecylazanium
CID 11596115
5-carboxypentyl-icosyl-dimethylazanium bromide
CID 88762606
4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate
CID 88682337
hexanoic acid;2-methylpropan-2-ol
CID 161308342
CID 6382703
CID 6382703
bis(octadecanoic acid);hydrochloride
CID 172774464

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-(2-hydroxy-2-methylnonadecyl)-dimethylazanium?
The IUPAC name of 3-carboxypropyl-(2-hydroxy-2-methylnonadecyl)-dimethylazanium (CID 88682312) is 3-carboxypropyl-(2-hydroxy-2-methylnonadecyl)-dimethylazanium.
What is the SMILES notation for 3-carboxypropyl-(2-hydroxy-2-methylnonadecyl)-dimethylazanium?
The canonical SMILES for 3-carboxypropyl-(2-hydroxy-2-methylnonadecyl)-dimethylazanium is CCCCCCCCCCCCCCCCCC(C)(O)C[N+](C)(C)CCCC(=O)O.
What is the InChIKey of 3-carboxypropyl-(2-hydroxy-2-methylnonadecyl)-dimethylazanium?
The InChIKey is QWSDFDGYBCQWRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H53NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(2,30)24-27(3,4)23-20-21-25(28)29/h30H,5-24H2,1-4H3/p+1.
What are the key properties of 3-carboxypropyl-(2-hydroxy-2-methylnonadecyl)-dimethylazanium?
3-carboxypropyl-(2-hydroxy-2-methylnonadecyl)-dimethylazanium has a molecular weight of 428.72 g/mol, XLogP of 6.94, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-(2-hydroxy-2-methylnonadecyl)-dimethylazanium is sourced from PubChem (CID 88682312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).