2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium

C22H44NO3+ — CID 101276492

IUPAC2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium
SMILESCCCCCC/C(O)=C/[N+](CCCCC)(CCCCC)CC(C)C(=O)O
InChIInChI=1S/C22H43NO3/c1-5-8-11-12-15-21(24)19-23(16-13-9-6-2,17-14-10-7-3)18-20(4)22(25)26/h19-20H,5-18H2,1-4H3,(H-,24,25,26)/p+1/b21-19-
InChIKeyKADDOWNSIMXNJG-VZCXRCSSSA-O
MW370.60 g/mol
LogP6.27
Rot. Bonds17

About 2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium

2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium (PubChem CID 101276492) has the molecular formula C22H44NO3+ and a molecular weight of 370.60 g/mol. Its IUPAC name is 2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium.

Molecular Properties

Compound Name2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium
PubChem CID101276492
Molecular FormulaC22H44NO3+
Molecular Weight370.60 g/mol
Exact Mass370.33
IUPAC Name2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium
SMILESCCCCCC/C(O)=C/[N+](CCCCC)(CCCCC)CC(C)C(=O)O
InChIInChI=1S/C22H43NO3/c1-5-8-11-12-15-21(24)19-23(16-13-9-6-2,17-14-10-7-3)18-20(4)22(25)26/h19-20H,5-18H2,1-4H3,(H-,24,25,26)/p+1/b21-19-
InChIKeyKADDOWNSIMXNJG-VZCXRCSSSA-O
XLogP6.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.60
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium 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

1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium
CID 101276484
carboxymethyl-diethyl-[(Z)-2-hydroxyoct-1-enyl]azanium
CID 101276676
bis(2-carboxypropyl)-(hydroxymethyl)-octylazanium
CID 101279520
2-[[(Z)-2-hydroxyoct-1-enyl]-dipropylazaniumyl]acetate
CID 177399171
dibutyl-(1-carboxypropyl)-[(Z)-2-hydroxyoct-1-enyl]azanium
CID 101276460
1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipropylazanium
CID 101276836
2-carboxybutyl-[(Z)-2-hydroxyoct-1-enyl]-dimethylazanium
CID 101276516
3-[bis(2-carboxypropyl)-[(E)-docos-1-enyl]azaniumyl]-2-methylpropanoate
CID 177462206
3-[bis(2-carboxypropyl)-[(E)-tetradec-1-enyl]azaniumyl]-2-methylpropanoate
CID 177416264
(2R)-2-methyl-4-oxopentadecanoic acid
CID 163018210
3-[bis(2-carboxypropyl)-[(E)-octadec-11-enyl]azaniumyl]-2-methylpropanoate
CID 177443645
3-[bis(2-carboxypropyl)-[(E)-tetradec-5-enyl]azaniumyl]-2-methylpropanoate
CID 177437208

Frequently Asked Questions

What is the IUPAC name of 2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium?
The IUPAC name of 2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium (CID 101276492) is 2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium.
What is the SMILES notation for 2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium?
The canonical SMILES for 2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium is CCCCCC/C(O)=C/[N+](CCCCC)(CCCCC)CC(C)C(=O)O.
What is the InChIKey of 2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium?
The InChIKey is KADDOWNSIMXNJG-VZCXRCSSSA-O. The full InChI is InChI=1S/C22H43NO3/c1-5-8-11-12-15-21(24)19-23(16-13-9-6-2,17-14-10-7-3)18-20(4)22(25)26/h19-20H,5-18H2,1-4H3,(H-,24,25,26)/p+1/b21-19-.
What are the key properties of 2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium?
2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium has a molecular weight of 370.60 g/mol, XLogP of 6.27, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium is sourced from PubChem (CID 101276492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).