dibutyl-(1-carboxypropyl)-[(Z)-2-hydroxyoct-1-enyl]azanium

C20H40NO3+ — CID 101276460

IUPACdibutyl-(1-carboxypropyl)-[(Z)-2-hydroxyoct-1-enyl]azanium
SMILESCCCCCC/C(O)=C/[N+](CCCC)(CCCC)C(CC)C(=O)O
InChIInChI=1S/C20H39NO3/c1-5-9-12-13-14-18(22)17-21(15-10-6-2,16-11-7-3)19(8-4)20(23)24/h17,19H,5-16H2,1-4H3,(H-,22,23,24)/p+1/b18-17-
InChIKeyAGFOFYDUGISTAV-ZCXUNETKSA-O
MW342.54 g/mol
LogP5.64
Rot. Bonds15

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

dibutyl-(1-carboxypropyl)-[(Z)-2-hydroxyoct-1-enyl]azanium (PubChem CID 101276460) has the molecular formula C20H40NO3+ and a molecular weight of 342.54 g/mol. Its IUPAC name is dibutyl-(1-carboxypropyl)-[(Z)-2-hydroxyoct-1-enyl]azanium.

Molecular Properties

Compound Namedibutyl-(1-carboxypropyl)-[(Z)-2-hydroxyoct-1-enyl]azanium
PubChem CID101276460
Molecular FormulaC20H40NO3+
Molecular Weight342.54 g/mol
Exact Mass342.30
IUPAC Namedibutyl-(1-carboxypropyl)-[(Z)-2-hydroxyoct-1-enyl]azanium
SMILESCCCCCC/C(O)=C/[N+](CCCC)(CCCC)C(CC)C(=O)O
InChIInChI=1S/C20H39NO3/c1-5-9-12-13-14-18(22)17-21(15-10-6-2,16-11-7-3)19(8-4)20(23)24/h17,19H,5-16H2,1-4H3,(H-,22,23,24)/p+1/b18-17-
InChIKeyAGFOFYDUGISTAV-ZCXUNETKSA-O
XLogP5.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.54
LogP ≤ 55.64
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'}

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Related Compounds

1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium
CID 101276484
1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipropylazanium
CID 101276836
2-carboxybutyl-[(Z)-2-hydroxyoct-1-enyl]-dimethylazanium
CID 101276516
2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium
CID 101276492
tributyl(1-carboxydodecyl)azanium
CID 87850876
carboxymethyl-diethyl-[(Z)-2-hydroxyoct-1-enyl]azanium
CID 101276676
dibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium
CID 101276459
2-[[(Z)-2-hydroxyoct-1-enyl]-dipropylazaniumyl]acetate
CID 177399171
4-hydroxyicos-3-enoic acid
CID 88697964
(Z)-2-hydroxyheptadec-1-ene-1-diazonium
CID 10956905
2-ethyl-3-oxoicosanoic acid
CID 57213641
(Z)-7-hydroxyhexacos-7-en-9-one
CID 122377980

Frequently Asked Questions

What is the IUPAC name of dibutyl-(1-carboxypropyl)-[(Z)-2-hydroxyoct-1-enyl]azanium?
The IUPAC name of dibutyl-(1-carboxypropyl)-[(Z)-2-hydroxyoct-1-enyl]azanium (CID 101276460) is dibutyl-(1-carboxypropyl)-[(Z)-2-hydroxyoct-1-enyl]azanium.
What is the SMILES notation for dibutyl-(1-carboxypropyl)-[(Z)-2-hydroxyoct-1-enyl]azanium?
The canonical SMILES for dibutyl-(1-carboxypropyl)-[(Z)-2-hydroxyoct-1-enyl]azanium is CCCCCC/C(O)=C/[N+](CCCC)(CCCC)C(CC)C(=O)O.
What is the InChIKey of dibutyl-(1-carboxypropyl)-[(Z)-2-hydroxyoct-1-enyl]azanium?
The InChIKey is AGFOFYDUGISTAV-ZCXUNETKSA-O. The full InChI is InChI=1S/C20H39NO3/c1-5-9-12-13-14-18(22)17-21(15-10-6-2,16-11-7-3)19(8-4)20(23)24/h17,19H,5-16H2,1-4H3,(H-,22,23,24)/p+1/b18-17-.
What are the key properties of dibutyl-(1-carboxypropyl)-[(Z)-2-hydroxyoct-1-enyl]azanium?
dibutyl-(1-carboxypropyl)-[(Z)-2-hydroxyoct-1-enyl]azanium has a molecular weight of 342.54 g/mol, XLogP of 5.64, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(1-carboxypropyl)-[(Z)-2-hydroxyoct-1-enyl]azanium is sourced from PubChem (CID 101276460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).