[1,4-dicarboxy-2-(carboxymethyl)butan-2-yl]-trimethylazanium

C11H20NO6+ — CID 22608805

IUPAC[1,4-dicarboxy-2-(carboxymethyl)butan-2-yl]-trimethylazanium
SMILESC[N+](C)(C)C(CCC(=O)O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H19NO6/c1-12(2,3)11(6-9(15)16,7-10(17)18)5-4-8(13)14/h4-7H2,1-3H3,(H2-,13,14,15,16,17,18)/p+1
InChIKeyDKPAHHXSDAWTLP-UHFFFAOYSA-O
MW262.28 g/mol
LogP0.25
Rot. Bonds8

About [1,4-dicarboxy-2-(carboxymethyl)butan-2-yl]-trimethylazanium

[1,4-dicarboxy-2-(carboxymethyl)butan-2-yl]-trimethylazanium (PubChem CID 22608805) has the molecular formula C11H20NO6+ and a molecular weight of 262.28 g/mol. Its IUPAC name is [1,4-dicarboxy-2-(carboxymethyl)butan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[1,4-dicarboxy-2-(carboxymethyl)butan-2-yl]-trimethylazanium
PubChem CID22608805
Molecular FormulaC11H20NO6+
Molecular Weight262.28 g/mol
Exact Mass262.13
IUPAC Name[1,4-dicarboxy-2-(carboxymethyl)butan-2-yl]-trimethylazanium
SMILESC[N+](C)(C)C(CCC(=O)O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H19NO6/c1-12(2,3)11(6-9(15)16,7-10(17)18)5-4-8(13)14/h4-7H2,1-3H3,(H2-,13,14,15,16,17,18)/p+1
InChIKeyDKPAHHXSDAWTLP-UHFFFAOYSA-O
XLogP0.25
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 50.25
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

3,4-Bis(carboxymethyl)-3,4-bis(dimethylamino)hexanedioic acid
CID 19816636
3,4-Bis(carboxymethyl)-3,4-bis(dibutylamino)hexanedioic acid
CID 21735256
[1,4-Dicarboxy-3-(carboxymethyl)butan-2-yl]-trimethylazanium
CID 22608804
3-(Carboxymethyl)-3-(dimethylamino)-4-[2-(dimethylamino)ethyl-methylamino]hexanedioic acid
CID 88094646
2-[2-(Diethylamino)ethyl]pentanedioic acid
CID 88099773
(2R)-2-(dimethylamino)-2,3-diethylpentanedioic acid
CID 88836558
2,2-Bis[2-(dimethylamino)ethyl]pentanedioic acid
CID 89553457
4-(Dimethylamino)-2,2,4-trimethylhexanoic acid
CID 123590414
3,4-Bis(carboxylatomethyl)-3,4-bis(dimethylamino)hexanedioate
CID 19816635
3-(Dimethylamino)-3-propylhexanoic acid
CID 64526989
3-(Dimethylamino)-3-methylhexanoic acid
CID 64527172
3-(Dimethylamino)-3,5-dimethylhexanoic acid
CID 64527764

Frequently Asked Questions

What is the IUPAC name of [1,4-dicarboxy-2-(carboxymethyl)butan-2-yl]-trimethylazanium?
The IUPAC name of [1,4-dicarboxy-2-(carboxymethyl)butan-2-yl]-trimethylazanium (CID 22608805) is [1,4-dicarboxy-2-(carboxymethyl)butan-2-yl]-trimethylazanium.
What is the SMILES notation for [1,4-dicarboxy-2-(carboxymethyl)butan-2-yl]-trimethylazanium?
The canonical SMILES for [1,4-dicarboxy-2-(carboxymethyl)butan-2-yl]-trimethylazanium is C[N+](C)(C)C(CCC(=O)O)(CC(=O)O)CC(=O)O.
What is the InChIKey of [1,4-dicarboxy-2-(carboxymethyl)butan-2-yl]-trimethylazanium?
The InChIKey is DKPAHHXSDAWTLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H19NO6/c1-12(2,3)11(6-9(15)16,7-10(17)18)5-4-8(13)14/h4-7H2,1-3H3,(H2-,13,14,15,16,17,18)/p+1.
What are the key properties of [1,4-dicarboxy-2-(carboxymethyl)butan-2-yl]-trimethylazanium?
[1,4-dicarboxy-2-(carboxymethyl)butan-2-yl]-trimethylazanium has a molecular weight of 262.28 g/mol, XLogP of 0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-dicarboxy-2-(carboxymethyl)butan-2-yl]-trimethylazanium is sourced from PubChem (CID 22608805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).