tributyl(1-carboxydodecyl)azanium

C25H52NO2+ — CID 87850876

IUPACtributyl(1-carboxydodecyl)azanium
SMILESCCCCCCCCCCCC(C(=O)O)[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C25H51NO2/c1-5-9-13-14-15-16-17-18-19-20-24(25(27)28)26(21-10-6-2,22-11-7-3)23-12-8-4/h24H,5-23H2,1-4H3/p+1
InChIKeyBRVYTOWYWIMDBC-UHFFFAOYSA-O
MW398.70 g/mol
LogP7.58
Rot. Bonds21

About tributyl(1-carboxydodecyl)azanium

tributyl(1-carboxydodecyl)azanium (PubChem CID 87850876) has the molecular formula C25H52NO2+ and a molecular weight of 398.70 g/mol. Its IUPAC name is tributyl(1-carboxydodecyl)azanium.

Molecular Properties

Compound Nametributyl(1-carboxydodecyl)azanium
PubChem CID87850876
Molecular FormulaC25H52NO2+
Molecular Weight398.70 g/mol
Exact Mass398.40
IUPAC Nametributyl(1-carboxydodecyl)azanium
SMILESCCCCCCCCCCCC(C(=O)O)[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C25H51NO2/c1-5-9-13-14-15-16-17-18-19-20-24(25(27)28)26(21-10-6-2,22-11-7-3)23-12-8-4/h24H,5-23H2,1-4H3/p+1
InChIKeyBRVYTOWYWIMDBC-UHFFFAOYSA-O
XLogP7.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.70
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-carboxyoctadecyl(triethyl)azanium
CID 87851358
2-(tributylazaniumyl)dodecanoate
CID 20818039
dibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium
CID 101276459
1-hydroxy-N,N-dimethyl-1-oxododecan-2-amine oxide
CID 141398915
2-iodotetradecanoic acid
CID 536352
1-carboxyethyl(trihexyl)azanium
CID 139977305
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
2-dodecyldotriacontanoic acid
CID 90853745
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823

Frequently Asked Questions

What is the IUPAC name of tributyl(1-carboxydodecyl)azanium?
The IUPAC name of tributyl(1-carboxydodecyl)azanium (CID 87850876) is tributyl(1-carboxydodecyl)azanium.
What is the SMILES notation for tributyl(1-carboxydodecyl)azanium?
The canonical SMILES for tributyl(1-carboxydodecyl)azanium is CCCCCCCCCCCC(C(=O)O)[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of tributyl(1-carboxydodecyl)azanium?
The InChIKey is BRVYTOWYWIMDBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H51NO2/c1-5-9-13-14-15-16-17-18-19-20-24(25(27)28)26(21-10-6-2,22-11-7-3)23-12-8-4/h24H,5-23H2,1-4H3/p+1.
What are the key properties of tributyl(1-carboxydodecyl)azanium?
tributyl(1-carboxydodecyl)azanium has a molecular weight of 398.70 g/mol, XLogP of 7.58, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(1-carboxydodecyl)azanium is sourced from PubChem (CID 87850876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).