butanedioic acid;2-chloroethyl(trimethyl)azanium;chloride

C9H19Cl2NO4 — CID 159736846

IUPACbutanedioic acid;2-chloroethyl(trimethyl)azanium;chloride
SMILESC[N+](C)(C)CCCl.O=C(O)CCC(=O)O.[Cl-]
InChIInChI=1S/C5H13ClN.C4H6O4.ClH/c1-7(2,3)5-4-6;5-3(6)1-2-4(7)8;/h4-5H2,1-3H3;1-2H2,(H,5,6)(H,7,8);1H/q+1;;/p-1
InChIKeyRGJMZNUQPRWTAD-UHFFFAOYSA-M
MW276.16 g/mol
LogP-2.13
Rot. Bonds5

About butanedioic acid;2-chloroethyl(trimethyl)azanium;chloride

butanedioic acid;2-chloroethyl(trimethyl)azanium;chloride (PubChem CID 159736846) has the molecular formula C9H19Cl2NO4 and a molecular weight of 276.16 g/mol. Its IUPAC name is butanedioic acid;2-chloroethyl(trimethyl)azanium;chloride.

Molecular Properties

Compound Namebutanedioic acid;2-chloroethyl(trimethyl)azanium;chloride
PubChem CID159736846
Molecular FormulaC9H19Cl2NO4
Molecular Weight276.16 g/mol
Exact Mass275.07
IUPAC Namebutanedioic acid;2-chloroethyl(trimethyl)azanium;chloride
SMILESC[N+](C)(C)CCCl.O=C(O)CCC(=O)O.[Cl-]
InChIInChI=1S/C5H13ClN.C4H6O4.ClH/c1-7(2,3)5-4-6;5-3(6)1-2-4(7)8;/h4-5H2,1-3H3;1-2H2,(H,5,6)(H,7,8);1H/q+1;;/p-1
InChIKeyRGJMZNUQPRWTAD-UHFFFAOYSA-M
XLogP-2.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 5-2.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloroethyl(trimethyl)azanium;2-(phosphonomethylamino)acetic acid
CID 87279763
6-carboxyhexyl(trimethyl)azanium
CID 70691026
2-chloroethyl(trimethyl)azanium;phenol;chloride
CID 139335706
bis(butanedioic acid);hydroxylamine
CID 174855273
4-chlorobutanoic acid chloride
CID 53421306
hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride
CID 87402341
2-hydroxyethyl(trimethyl)azanium;4-hydroxy-4-oxobutanoate;hydroiodide
CID 21127322
3-carboxypropyl-(chloromethyl)-dimethylazanium
CID 66575660
3-chloropropanoic acid;indigane
CID 173230746
azane;3-chloropropanoic acid
CID 87695597
2-(2-carboxyethoxy)ethyl-trimethylazanium;hydrochloride
CID 157230950
azane;butanedioic acid;methanol
CID 131741728

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-chloroethyl(trimethyl)azanium;chloride?
The IUPAC name of butanedioic acid;2-chloroethyl(trimethyl)azanium;chloride (CID 159736846) is butanedioic acid;2-chloroethyl(trimethyl)azanium;chloride.
What is the SMILES notation for butanedioic acid;2-chloroethyl(trimethyl)azanium;chloride?
The canonical SMILES for butanedioic acid;2-chloroethyl(trimethyl)azanium;chloride is C[N+](C)(C)CCCl.O=C(O)CCC(=O)O.[Cl-].
What is the InChIKey of butanedioic acid;2-chloroethyl(trimethyl)azanium;chloride?
The InChIKey is RGJMZNUQPRWTAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H13ClN.C4H6O4.ClH/c1-7(2,3)5-4-6;5-3(6)1-2-4(7)8;/h4-5H2,1-3H3;1-2H2,(H,5,6)(H,7,8);1H/q+1;;/p-1.
What are the key properties of butanedioic acid;2-chloroethyl(trimethyl)azanium;chloride?
butanedioic acid;2-chloroethyl(trimethyl)azanium;chloride has a molecular weight of 276.16 g/mol, XLogP of -2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-chloroethyl(trimethyl)azanium;chloride is sourced from PubChem (CID 159736846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).