2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium

C15H32NO3+ — CID 101276731

IUPAC2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium
SMILESCCCCCCC(O)C[N+](CC)(CC)CCC(=O)O
InChIInChI=1S/C15H31NO3/c1-4-7-8-9-10-14(17)13-16(5-2,6-3)12-11-15(18)19/h14,17H,4-13H2,1-3H3/p+1
InChIKeyNKJNXSMISDIBDI-UHFFFAOYSA-O
MW274.43 g/mol
LogP2.65
Rot. Bonds12

About 2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium

2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium (PubChem CID 101276731) has the molecular formula C15H32NO3+ and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium.

Molecular Properties

Compound Name2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium
PubChem CID101276731
Molecular FormulaC15H32NO3+
Molecular Weight274.43 g/mol
Exact Mass274.24
IUPAC Name2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium
SMILESCCCCCCC(O)C[N+](CC)(CC)CCC(=O)O
InChIInChI=1S/C15H31NO3/c1-4-7-8-9-10-14(17)13-16(5-2,6-3)12-11-15(18)19/h14,17H,4-13H2,1-3H3/p+1
InChIKeyNKJNXSMISDIBDI-UHFFFAOYSA-O
XLogP2.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.65
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

2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium
CID 88681848
dibutyl-(4-carboxybutyl)-(2-hydroxyoctyl)azanium
CID 101276627
diethyl-bis(2-hydroxyoctadecyl)azanium
CID 87485122
3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoctyl)azanium
CID 101276071
(7S)-7-hydroxyoctadecanoic acid
CID 162672751
pentanoic acid;tetracosan-11-ol
CID 175196801
12-hydroxyheptacosanoic acid
CID 169276954
20-hydroxyoctacosanoic acid
CID 169277392
21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
14-hydroxypentacosanoic acid
CID 169276940
12-hydroxyheptadecanoic acid
CID 15110021

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium?
The IUPAC name of 2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium (CID 101276731) is 2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium.
What is the SMILES notation for 2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium?
The canonical SMILES for 2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium is CCCCCCC(O)C[N+](CC)(CC)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium?
The InChIKey is NKJNXSMISDIBDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H31NO3/c1-4-7-8-9-10-14(17)13-16(5-2,6-3)12-11-15(18)19/h14,17H,4-13H2,1-3H3/p+1.
What are the key properties of 2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium?
2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium has a molecular weight of 274.43 g/mol, XLogP of 2.65, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium is sourced from PubChem (CID 101276731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).