6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium

C26H54NO3+ — CID 88681995

IUPAC6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCC(C)(O)C[N+](C)(C)CCCCCCC(=O)O
InChIInChI=1S/C26H53NO3/c1-5-6-7-8-9-10-11-12-13-14-16-19-22-26(2,30)24-27(3,4)23-20-17-15-18-21-25(28)29/h30H,5-24H2,1-4H3/p+1
InChIKeyKJDRPKUETGUVNA-UHFFFAOYSA-O
MW428.72 g/mol
LogP6.94
Rot. Bonds22

About 6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium

6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium (PubChem CID 88681995) has the molecular formula C26H54NO3+ and a molecular weight of 428.72 g/mol. Its IUPAC name is 6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium.

Molecular Properties

Compound Name6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium
PubChem CID88681995
Molecular FormulaC26H54NO3+
Molecular Weight428.72 g/mol
Exact Mass428.41
IUPAC Name6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCC(C)(O)C[N+](C)(C)CCCCCCC(=O)O
InChIInChI=1S/C26H53NO3/c1-5-6-7-8-9-10-11-12-13-14-16-19-22-26(2,30)24-27(3,4)23-20-17-15-18-21-25(28)29/h30H,5-24H2,1-4H3/p+1
InChIKeyKJDRPKUETGUVNA-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'}

Analyze 6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-carboxypropyl-(2-hydroxy-2-methylnonadecyl)-dimethylazanium
CID 88682312
2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium
CID 88681874
6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate
CID 88682309
7-hydroxy-7-methyldodecanoic acid
CID 21420590
carboxymethyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium
CID 88683107
3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate
CID 88681960
5-carboxypentyl-icosyl-dimethylazanium bromide
CID 88762606
3-carboxypropyl-dimethyl-octadecylazanium
CID 11596115
bis(11-carboxyundecyl)-dimethylazanium
CID 102174919
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 6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium?
The IUPAC name of 6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium (CID 88681995) is 6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium.
What is the SMILES notation for 6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium?
The canonical SMILES for 6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium is CCCCCCCCCCCCCCC(C)(O)C[N+](C)(C)CCCCCCC(=O)O.
What is the InChIKey of 6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium?
The InChIKey is KJDRPKUETGUVNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H53NO3/c1-5-6-7-8-9-10-11-12-13-14-16-19-22-26(2,30)24-27(3,4)23-20-17-15-18-21-25(28)29/h30H,5-24H2,1-4H3/p+1.
What are the key properties of 6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium?
6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-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 6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium is sourced from PubChem (CID 88681995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).