2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium

C21H44NO3+ — CID 88681874

IUPAC2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium
SMILESCCCCCCCCCCCCCC(C)(O)C[N+](C)(C)CCC(=O)O
InChIInChI=1S/C21H43NO3/c1-5-6-7-8-9-10-11-12-13-14-15-17-21(2,25)19-22(3,4)18-16-20(23)24/h25H,5-19H2,1-4H3/p+1
InChIKeySSZPVNXOXHQHDC-UHFFFAOYSA-O
MW358.59 g/mol
LogP4.99
Rot. Bonds17

About 2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium

2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium (PubChem CID 88681874) has the molecular formula C21H44NO3+ and a molecular weight of 358.59 g/mol. Its IUPAC name is 2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium.

Molecular Properties

Compound Name2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium
PubChem CID88681874
Molecular FormulaC21H44NO3+
Molecular Weight358.59 g/mol
Exact Mass358.33
IUPAC Name2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium
SMILESCCCCCCCCCCCCCC(C)(O)C[N+](C)(C)CCC(=O)O
InChIInChI=1S/C21H43NO3/c1-5-6-7-8-9-10-11-12-13-14-15-17-21(2,25)19-22(3,4)18-16-20(23)24/h25H,5-19H2,1-4H3/p+1
InChIKeySSZPVNXOXHQHDC-UHFFFAOYSA-O
XLogP4.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.59
LogP ≤ 54.99
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

3-carboxypropyl-(2-hydroxy-2-methylnonadecyl)-dimethylazanium
CID 88682312
6-carboxyhexyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium
CID 88681995
3-[(2-hydroxy-2-methylhexadecyl)-dimethylazaniumyl]propanoate
CID 88681960
carboxymethyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium
CID 88683107
6-[(2-hydroxy-2-methylicosyl)-dimethylazaniumyl]hexanoate
CID 88682309
7-hydroxy-7-methyldodecanoic acid
CID 21420590
2-carboxyethyl-dimethyl-octylazanium perchlorate
CID 139824414
4-hydroxy-4-methyloctanoic acid
CID 18462846
3-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]propanoate
CID 88682120
2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium
CID 88681848
13-methylheptacosan-13-ol
CID 87343529
3-carboxypropyl-dimethyl-octadecylazanium
CID 11596115

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium?
The IUPAC name of 2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium (CID 88681874) is 2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium.
What is the SMILES notation for 2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium?
The canonical SMILES for 2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium is CCCCCCCCCCCCCC(C)(O)C[N+](C)(C)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium?
The InChIKey is SSZPVNXOXHQHDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H43NO3/c1-5-6-7-8-9-10-11-12-13-14-15-17-21(2,25)19-22(3,4)18-16-20(23)24/h25H,5-19H2,1-4H3/p+1.
What are the key properties of 2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium?
2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium has a molecular weight of 358.59 g/mol, XLogP of 4.99, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-(2-hydroxy-2-methylpentadecyl)-dimethylazanium is sourced from PubChem (CID 88681874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).