decanedioate;bis(tributyl(methyl)azanium)

C36H76N2O4 — CID 141445266

IUPACdecanedioate;bis(tributyl(methyl)azanium)
SMILESCCCC[N+](C)(CCCC)CCCC.CCCC[N+](C)(CCCC)CCCC.O=C([O-])CCCCCCCCC(=O)[O-]
InChIInChI=1S/2C13H30N.C10H18O4/c2*1-5-8-11-14(4,12-9-6-2)13-10-7-3;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h2*5-13H2,1-4H3;1-8H2,(H,11,12)(H,13,14)/q2*+1;/p-2
InChIKeyMIVCYEYHWSQPRF-UHFFFAOYSA-L
MW601.01 g/mol
LogP7.27
Rot. Bonds27

About decanedioate;bis(tributyl(methyl)azanium)

decanedioate;bis(tributyl(methyl)azanium) (PubChem CID 141445266) has the molecular formula C36H76N2O4 and a molecular weight of 601.01 g/mol. Its IUPAC name is decanedioate;bis(tributyl(methyl)azanium).

Molecular Properties

Compound Namedecanedioate;bis(tributyl(methyl)azanium)
PubChem CID141445266
Molecular FormulaC36H76N2O4
Molecular Weight601.01 g/mol
Exact Mass600.58
IUPAC Namedecanedioate;bis(tributyl(methyl)azanium)
SMILESCCCC[N+](C)(CCCC)CCCC.CCCC[N+](C)(CCCC)CCCC.O=C([O-])CCCCCCCCC(=O)[O-]
InChIInChI=1S/2C13H30N.C10H18O4/c2*1-5-8-11-14(4,12-9-6-2)13-10-7-3;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h2*5-13H2,1-4H3;1-8H2,(H,11,12)(H,13,14)/q2*+1;/p-2
InChIKeyMIVCYEYHWSQPRF-UHFFFAOYSA-L
XLogP7.27
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.01
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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CID 14251637
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CID 172767534
10-(tributylazaniumyl)decanoate
CID 172737661
propanoate;triheptyl(methyl)azanium
CID 139992270
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140
hexanoate;trimethyl(nonyl)azanium
CID 139992279
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CID 175686111

Frequently Asked Questions

What is the IUPAC name of decanedioate;bis(tributyl(methyl)azanium)?
The IUPAC name of decanedioate;bis(tributyl(methyl)azanium) (CID 141445266) is decanedioate;bis(tributyl(methyl)azanium).
What is the SMILES notation for decanedioate;bis(tributyl(methyl)azanium)?
The canonical SMILES for decanedioate;bis(tributyl(methyl)azanium) is CCCC[N+](C)(CCCC)CCCC.CCCC[N+](C)(CCCC)CCCC.O=C([O-])CCCCCCCCC(=O)[O-].
What is the InChIKey of decanedioate;bis(tributyl(methyl)azanium)?
The InChIKey is MIVCYEYHWSQPRF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H30N.C10H18O4/c2*1-5-8-11-14(4,12-9-6-2)13-10-7-3;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h2*5-13H2,1-4H3;1-8H2,(H,11,12)(H,13,14)/q2*+1;/p-2.
What are the key properties of decanedioate;bis(tributyl(methyl)azanium)?
decanedioate;bis(tributyl(methyl)azanium) has a molecular weight of 601.01 g/mol, XLogP of 7.27, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decanedioate;bis(tributyl(methyl)azanium) is sourced from PubChem (CID 141445266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).