(1,2-dicarboxy-4-hydroxy-2-methylpentyl)-trimethylazanium

C11H22NO5+ — CID 87443548

IUPAC(1,2-dicarboxy-4-hydroxy-2-methylpentyl)-trimethylazanium
SMILESCC(O)CC(C)(C(=O)O)C(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C11H21NO5/c1-7(13)6-11(2,10(16)17)8(9(14)15)12(3,4)5/h7-8,13H,6H2,1-5H3,(H-,14,15,16,17)/p+1
InChIKeyKMRSXZRQUCWPDO-UHFFFAOYSA-O
MW248.30 g/mol
LogP0.01
Rot. Bonds6

About (1,2-dicarboxy-4-hydroxy-2-methylpentyl)-trimethylazanium

(1,2-dicarboxy-4-hydroxy-2-methylpentyl)-trimethylazanium (PubChem CID 87443548) has the molecular formula C11H22NO5+ and a molecular weight of 248.30 g/mol. Its IUPAC name is (1,2-dicarboxy-4-hydroxy-2-methylpentyl)-trimethylazanium.

Molecular Properties

Compound Name(1,2-dicarboxy-4-hydroxy-2-methylpentyl)-trimethylazanium
PubChem CID87443548
Molecular FormulaC11H22NO5+
Molecular Weight248.30 g/mol
Exact Mass248.15
IUPAC Name(1,2-dicarboxy-4-hydroxy-2-methylpentyl)-trimethylazanium
SMILESCC(O)CC(C)(C(=O)O)C(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C11H21NO5/c1-7(13)6-11(2,10(16)17)8(9(14)15)12(3,4)5/h7-8,13H,6H2,1-5H3,(H-,14,15,16,17)/p+1
InChIKeyKMRSXZRQUCWPDO-UHFFFAOYSA-O
XLogP0.01
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.01
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

[1,2-dicarboxy-2,3-bis(2-hydroxypropyl)pentadecyl]-trimethylazanium
CID 87209016
(1-carboxy-2,2-dimethylhexadecyl)-trimethylazanium
CID 20538026
(2R)-4-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87361724
3,3-dihydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
CID 141219993
(2R)-4,4-dimethylpentan-2-ol
CID 7014873
2-(2-hydroxypropyl)-2,4-diphosphonopentanedioic acid
CID 21464979
2,2,4-triethyl-3-hydroxy-4-methylpentanedioic acid
CID 154981818
dicarboxy-(2-carboxypropan-2-yl)-methylazanium
CID 19973714
4-hydroxy-2,2-dimethylpentanethioic S-acid
CID 118662623
CID 123133976
CID 123133976
4-hydroxy-2-methyl-2-octadecoxypentanoic acid
CID 88607524
(1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-trimethylazanium
CID 87602018

Frequently Asked Questions

What is the IUPAC name of (1,2-dicarboxy-4-hydroxy-2-methylpentyl)-trimethylazanium?
The IUPAC name of (1,2-dicarboxy-4-hydroxy-2-methylpentyl)-trimethylazanium (CID 87443548) is (1,2-dicarboxy-4-hydroxy-2-methylpentyl)-trimethylazanium.
What is the SMILES notation for (1,2-dicarboxy-4-hydroxy-2-methylpentyl)-trimethylazanium?
The canonical SMILES for (1,2-dicarboxy-4-hydroxy-2-methylpentyl)-trimethylazanium is CC(O)CC(C)(C(=O)O)C(C(=O)O)[N+](C)(C)C.
What is the InChIKey of (1,2-dicarboxy-4-hydroxy-2-methylpentyl)-trimethylazanium?
The InChIKey is KMRSXZRQUCWPDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21NO5/c1-7(13)6-11(2,10(16)17)8(9(14)15)12(3,4)5/h7-8,13H,6H2,1-5H3,(H-,14,15,16,17)/p+1.
What are the key properties of (1,2-dicarboxy-4-hydroxy-2-methylpentyl)-trimethylazanium?
(1,2-dicarboxy-4-hydroxy-2-methylpentyl)-trimethylazanium has a molecular weight of 248.30 g/mol, XLogP of 0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dicarboxy-4-hydroxy-2-methylpentyl)-trimethylazanium is sourced from PubChem (CID 87443548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).