carboxymethyl-(2-hydroxyethyl)-(2-hydroxytetradecyl)-methylazanium

C19H40NO4+ — CID 101399726

IUPACcarboxymethyl-(2-hydroxyethyl)-(2-hydroxytetradecyl)-methylazanium
SMILESCCCCCCCCCCCCC(O)C[N+](C)(CCO)CC(=O)O
InChIInChI=1S/C19H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-18(22)16-20(2,14-15-21)17-19(23)24/h18,21-22H,3-17H2,1-2H3/p+1
InChIKeyHXECQYKDIGKFLU-UHFFFAOYSA-O
MW346.53 g/mol
LogP3.18
Rot. Bonds17

About carboxymethyl-(2-hydroxyethyl)-(2-hydroxytetradecyl)-methylazanium

carboxymethyl-(2-hydroxyethyl)-(2-hydroxytetradecyl)-methylazanium (PubChem CID 101399726) has the molecular formula C19H40NO4+ and a molecular weight of 346.53 g/mol. Its IUPAC name is carboxymethyl-(2-hydroxyethyl)-(2-hydroxytetradecyl)-methylazanium.

Molecular Properties

Compound Namecarboxymethyl-(2-hydroxyethyl)-(2-hydroxytetradecyl)-methylazanium
PubChem CID101399726
Molecular FormulaC19H40NO4+
Molecular Weight346.53 g/mol
Exact Mass346.30
IUPAC Namecarboxymethyl-(2-hydroxyethyl)-(2-hydroxytetradecyl)-methylazanium
SMILESCCCCCCCCCCCCC(O)C[N+](C)(CCO)CC(=O)O
InChIInChI=1S/C19H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-18(22)16-20(2,14-15-21)17-19(23)24/h18,21-22H,3-17H2,1-2H3/p+1
InChIKeyHXECQYKDIGKFLU-UHFFFAOYSA-O
XLogP3.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.53
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[butyl-(2-hydroxyoctadecyl)-methylazaniumyl]acetate
CID 88682405
3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoctyl)azanium
CID 101276071
2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium
CID 88681848
butyl-(carboxymethyl)-(3-chloro-2-hydroxypropyl)-methylazanium hydroxide
CID 19797983
2-hydroxytetradecyl-dimethyl-propylazanium
CID 157339013
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
CID 175188143
3-hydroxytetracosanoic acid
CID 5312781
carbonic acid;octane-1,2-diol
CID 87196944
3-hydroxyoctadecanoic acid
CID 158545826
ethyl-(2-hydroxypentadecyl)-dimethylazanium
CID 141451685
2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium
CID 101276731

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-(2-hydroxyethyl)-(2-hydroxytetradecyl)-methylazanium?
The IUPAC name of carboxymethyl-(2-hydroxyethyl)-(2-hydroxytetradecyl)-methylazanium (CID 101399726) is carboxymethyl-(2-hydroxyethyl)-(2-hydroxytetradecyl)-methylazanium.
What is the SMILES notation for carboxymethyl-(2-hydroxyethyl)-(2-hydroxytetradecyl)-methylazanium?
The canonical SMILES for carboxymethyl-(2-hydroxyethyl)-(2-hydroxytetradecyl)-methylazanium is CCCCCCCCCCCCC(O)C[N+](C)(CCO)CC(=O)O.
What is the InChIKey of carboxymethyl-(2-hydroxyethyl)-(2-hydroxytetradecyl)-methylazanium?
The InChIKey is HXECQYKDIGKFLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-18(22)16-20(2,14-15-21)17-19(23)24/h18,21-22H,3-17H2,1-2H3/p+1.
What are the key properties of carboxymethyl-(2-hydroxyethyl)-(2-hydroxytetradecyl)-methylazanium?
carboxymethyl-(2-hydroxyethyl)-(2-hydroxytetradecyl)-methylazanium has a molecular weight of 346.53 g/mol, XLogP of 3.18, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-(2-hydroxyethyl)-(2-hydroxytetradecyl)-methylazanium is sourced from PubChem (CID 101399726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).