dibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium

C20H42NO3+ — CID 101276459

IUPACdibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium
SMILESCCCCCCC(O)C[N+](CCCC)(CCCC)C(CC)C(=O)O
InChIInChI=1S/C20H41NO3/c1-5-9-12-13-14-18(22)17-21(15-10-6-2,16-11-7-3)19(8-4)20(23)24/h18-19,22H,5-17H2,1-4H3/p+1
InChIKeyJUCKBPGJKLQSKE-UHFFFAOYSA-O
MW344.56 g/mol
LogP4.60
Rot. Bonds16

About dibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium

dibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium (PubChem CID 101276459) has the molecular formula C20H42NO3+ and a molecular weight of 344.56 g/mol. Its IUPAC name is dibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium.

Molecular Properties

Compound Namedibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium
PubChem CID101276459
Molecular FormulaC20H42NO3+
Molecular Weight344.56 g/mol
Exact Mass344.32
IUPAC Namedibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium
SMILESCCCCCCC(O)C[N+](CCCC)(CCCC)C(CC)C(=O)O
InChIInChI=1S/C20H41NO3/c1-5-9-12-13-14-18(22)17-21(15-10-6-2,16-11-7-3)19(8-4)20(23)24/h18-19,22H,5-17H2,1-4H3/p+1
InChIKeyJUCKBPGJKLQSKE-UHFFFAOYSA-O
XLogP4.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.56
LogP ≤ 54.60
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

1-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipentylazanium
CID 101276489
tributyl(1-carboxydodecyl)azanium
CID 87850876
1-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
CID 101276062
2-(tributylazaniumyl)dodecanoate
CID 20818039
1-carboxyoctadecyl(triethyl)azanium
CID 87851358
2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium
CID 88681848
dibutyl-(4-carboxybutyl)-(2-hydroxyoctyl)azanium
CID 101276627
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
2-hydroxytetradecyl-dimethyl-propylazanium
CID 157339013
2-dodecyl-14-hydroxyicosanoic acid
CID 87612369
2-(10-hydroxyhexadecyl)hexacosanoic acid
CID 87612746
2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
CID 175188143

Frequently Asked Questions

What is the IUPAC name of dibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium?
The IUPAC name of dibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium (CID 101276459) is dibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium.
What is the SMILES notation for dibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium?
The canonical SMILES for dibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium is CCCCCCC(O)C[N+](CCCC)(CCCC)C(CC)C(=O)O.
What is the InChIKey of dibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium?
The InChIKey is JUCKBPGJKLQSKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H41NO3/c1-5-9-12-13-14-18(22)17-21(15-10-6-2,16-11-7-3)19(8-4)20(23)24/h18-19,22H,5-17H2,1-4H3/p+1.
What are the key properties of dibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium?
dibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium has a molecular weight of 344.56 g/mol, XLogP of 4.60, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium is sourced from PubChem (CID 101276459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).