pentanoate;tributyl(cyclopentyl)azanium

C22H45NO2 — CID 22408994

IUPACpentanoate;tributyl(cyclopentyl)azanium
SMILESCCCCC(=O)[O-].CCCC[N+](CCCC)(CCCC)C1CCCC1
InChIInChI=1S/C17H36N.C5H10O2/c1-4-7-14-18(15-8-5-2,16-9-6-3)17-12-10-11-13-17;1-2-3-4-5(6)7/h17H,4-16H2,1-3H3;2-4H2,1H3,(H,6,7)/q+1;/p-1
InChIKeyJNCNYALVOZFAIP-UHFFFAOYSA-M
MW355.61 g/mol
LogP5.07
Rot. Bonds13

About pentanoate;tributyl(cyclopentyl)azanium

pentanoate;tributyl(cyclopentyl)azanium (PubChem CID 22408994) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is pentanoate;tributyl(cyclopentyl)azanium.

Molecular Properties

Compound Namepentanoate;tributyl(cyclopentyl)azanium
PubChem CID22408994
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Namepentanoate;tributyl(cyclopentyl)azanium
SMILESCCCCC(=O)[O-].CCCC[N+](CCCC)(CCCC)C1CCCC1
InChIInChI=1S/C17H36N.C5H10O2/c1-4-7-14-18(15-8-5-2,16-9-6-3)17-12-10-11-13-17;1-2-3-4-5(6)7/h17H,4-16H2,1-3H3;2-4H2,1H3,(H,6,7)/q+1;/p-1
InChIKeyJNCNYALVOZFAIP-UHFFFAOYSA-M
XLogP5.07
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[Cyclopentyl(dimethyl)azaniumyl]butanoate
CID 90655218
Tetrabutylammonium pentanoate
CID 21900267
Pentanoate;tetrapropylazanium
CID 21900142
Pentanoate;tributyl(methyl)azanium
CID 21900173
Pentanoate;triheptyl(methyl)azanium
CID 21900197
Methyl(trioctyl)azanium;pentanoate
CID 21900205
Methyl(tripentyl)azanium;pentanoate
CID 21900238
Pentanoate;trihexyl(methyl)azanium
CID 21900274
Butanoate;methyl(tripentyl)azanium
CID 21900291
Hexanoate;trihexyl(methyl)azanium
CID 21900311
Hexanoate;methyl(tripentyl)azanium
CID 21900361
Methyl(tripentyl)azanium;pentanoic acid
CID 87856264

Frequently Asked Questions

What is the IUPAC name of pentanoate;tributyl(cyclopentyl)azanium?
The IUPAC name of pentanoate;tributyl(cyclopentyl)azanium (CID 22408994) is pentanoate;tributyl(cyclopentyl)azanium.
What is the SMILES notation for pentanoate;tributyl(cyclopentyl)azanium?
The canonical SMILES for pentanoate;tributyl(cyclopentyl)azanium is CCCCC(=O)[O-].CCCC[N+](CCCC)(CCCC)C1CCCC1.
What is the InChIKey of pentanoate;tributyl(cyclopentyl)azanium?
The InChIKey is JNCNYALVOZFAIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H36N.C5H10O2/c1-4-7-14-18(15-8-5-2,16-9-6-3)17-12-10-11-13-17;1-2-3-4-5(6)7/h17H,4-16H2,1-3H3;2-4H2,1H3,(H,6,7)/q+1;/p-1.
What are the key properties of pentanoate;tributyl(cyclopentyl)azanium?
pentanoate;tributyl(cyclopentyl)azanium has a molecular weight of 355.61 g/mol, XLogP of 5.07, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentanoate;tributyl(cyclopentyl)azanium is sourced from PubChem (CID 22408994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).