2-methylbutanoate;tetrakis(3-methylbutyl)azanium

C25H53NO2 — CID 155660503

IUPAC2-methylbutanoate;tetrakis(3-methylbutyl)azanium
SMILESCC(C)CC[N+](CCC(C)C)(CCC(C)C)CCC(C)C.CCC(C)C(=O)[O-]
InChIInChI=1S/C20H44N.C5H10O2/c1-17(2)9-13-21(14-10-18(3)4,15-11-19(5)6)16-12-20(7)8;1-3-4(2)5(6)7/h17-20H,9-16H2,1-8H3;4H,3H2,1-2H3,(H,6,7)/q+1;/p-1
InChIKeyXZMGZMWCFPVPOP-UHFFFAOYSA-M
MW399.70 g/mol
LogP5.77
Rot. Bonds14

About 2-methylbutanoate;tetrakis(3-methylbutyl)azanium

2-methylbutanoate;tetrakis(3-methylbutyl)azanium (PubChem CID 155660503) has the molecular formula C25H53NO2 and a molecular weight of 399.70 g/mol. Its IUPAC name is 2-methylbutanoate;tetrakis(3-methylbutyl)azanium.

Molecular Properties

Compound Name2-methylbutanoate;tetrakis(3-methylbutyl)azanium
PubChem CID155660503
Molecular FormulaC25H53NO2
Molecular Weight399.70 g/mol
Exact Mass399.41
IUPAC Name2-methylbutanoate;tetrakis(3-methylbutyl)azanium
SMILESCC(C)CC[N+](CCC(C)C)(CCC(C)C)CCC(C)C.CCC(C)C(=O)[O-]
InChIInChI=1S/C20H44N.C5H10O2/c1-17(2)9-13-21(14-10-18(3)4,15-11-19(5)6)16-12-20(7)8;1-3-4(2)5(6)7/h17-20H,9-16H2,1-8H3;4H,3H2,1-2H3,(H,6,7)/q+1;/p-1
InChIKeyXZMGZMWCFPVPOP-UHFFFAOYSA-M
XLogP5.77
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.70
LogP ≤ 55.77
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

2-methylbutanoate
CID 91073357
cobalt(2+);bis((2R)-2-methylbutanoate)
CID 90199434
magnesium bis(2-methylbutanoate)
CID 88739715
bis(2-methylbutanoate);niobium(2+)
CID 18939928
4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate
CID 177467952
magnesium bis(2-methylpentanoate)
CID 140813982
lithium 2-methylpentanoate
CID 122554466
bis(3,3-dihydroxypropyl)-bis(3-methylbutyl)azanium chloride
CID 159936149
(2R)-2-methylhexanoate
CID 6999857
2-hydroxypropanoate;tetrabutylazanium
CID 15404302
magnesium bis(2-methylnonanoate)
CID 175226104
4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate
CID 177388702

Frequently Asked Questions

What is the IUPAC name of 2-methylbutanoate;tetrakis(3-methylbutyl)azanium?
The IUPAC name of 2-methylbutanoate;tetrakis(3-methylbutyl)azanium (CID 155660503) is 2-methylbutanoate;tetrakis(3-methylbutyl)azanium.
What is the SMILES notation for 2-methylbutanoate;tetrakis(3-methylbutyl)azanium?
The canonical SMILES for 2-methylbutanoate;tetrakis(3-methylbutyl)azanium is CC(C)CC[N+](CCC(C)C)(CCC(C)C)CCC(C)C.CCC(C)C(=O)[O-].
What is the InChIKey of 2-methylbutanoate;tetrakis(3-methylbutyl)azanium?
The InChIKey is XZMGZMWCFPVPOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H44N.C5H10O2/c1-17(2)9-13-21(14-10-18(3)4,15-11-19(5)6)16-12-20(7)8;1-3-4(2)5(6)7/h17-20H,9-16H2,1-8H3;4H,3H2,1-2H3,(H,6,7)/q+1;/p-1.
What are the key properties of 2-methylbutanoate;tetrakis(3-methylbutyl)azanium?
2-methylbutanoate;tetrakis(3-methylbutyl)azanium has a molecular weight of 399.70 g/mol, XLogP of 5.77, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutanoate;tetrakis(3-methylbutyl)azanium is sourced from PubChem (CID 155660503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).