butanedioic acid;3-carboxypropyl-ethyl-dimethylazanium

C12H24NO6+ — CID 71466365

IUPACbutanedioic acid;3-carboxypropyl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)CCCC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C8H17NO2.C4H6O4/c1-4-9(2,3)7-5-6-8(10)11;5-3(6)1-2-4(7)8/h4-7H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/p+1
InChIKeyRGELZKZTNZWGFO-UHFFFAOYSA-O
MW278.32 g/mol
LogP0.88
Rot. Bonds8

About butanedioic acid;3-carboxypropyl-ethyl-dimethylazanium

butanedioic acid;3-carboxypropyl-ethyl-dimethylazanium (PubChem CID 71466365) has the molecular formula C12H24NO6+ and a molecular weight of 278.32 g/mol. Its IUPAC name is butanedioic acid;3-carboxypropyl-ethyl-dimethylazanium.

Molecular Properties

Compound Namebutanedioic acid;3-carboxypropyl-ethyl-dimethylazanium
PubChem CID71466365
Molecular FormulaC12H24NO6+
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Namebutanedioic acid;3-carboxypropyl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)CCCC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C8H17NO2.C4H6O4/c1-4-9(2,3)7-5-6-8(10)11;5-3(6)1-2-4(7)8/h4-7H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/p+1
InChIKeyRGELZKZTNZWGFO-UHFFFAOYSA-O
XLogP0.88
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl-dimethyl-(4-oxopentyl)azanium
CID 88869769
3-carboxypropyl-dimethyl-octadecylazanium
CID 11596115
3-carboxypropyl-(chloromethyl)-dimethylazanium
CID 66575660
bis(11-carboxyundecyl)-dimethylazanium
CID 102174919
3-carboxypropyl-dimethyl-(trimethylsilylmethyl)azanium
CID 3836027
5-carboxypentyl-icosyl-dimethylazanium bromide
CID 88762606
2-carboxyethyl-ethyl-dimethylazanium;methanesulfonate
CID 161394342
(4-ethoxy-4-oxobutyl)-ethyl-dimethylazanium bromide
CID 86670060
ethyl-[4-[ethyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 25995
ethane;pentanoic acid
CID 142198531
benzyl-(3-carboxypropyl)-dimethylazanium
CID 90655213
15-carboxypentadecyl(triethyl)azanium
CID 87850575

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;3-carboxypropyl-ethyl-dimethylazanium?
The IUPAC name of butanedioic acid;3-carboxypropyl-ethyl-dimethylazanium (CID 71466365) is butanedioic acid;3-carboxypropyl-ethyl-dimethylazanium.
What is the SMILES notation for butanedioic acid;3-carboxypropyl-ethyl-dimethylazanium?
The canonical SMILES for butanedioic acid;3-carboxypropyl-ethyl-dimethylazanium is CC[N+](C)(C)CCCC(=O)O.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;3-carboxypropyl-ethyl-dimethylazanium?
The InChIKey is RGELZKZTNZWGFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17NO2.C4H6O4/c1-4-9(2,3)7-5-6-8(10)11;5-3(6)1-2-4(7)8/h4-7H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/p+1.
What are the key properties of butanedioic acid;3-carboxypropyl-ethyl-dimethylazanium?
butanedioic acid;3-carboxypropyl-ethyl-dimethylazanium has a molecular weight of 278.32 g/mol, XLogP of 0.88, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;3-carboxypropyl-ethyl-dimethylazanium is sourced from PubChem (CID 71466365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).