2,2-dichloropropanedioate;bis(triethyl(methyl)azanium)

C17H36Cl2N2O4 — CID 175220042

IUPAC2,2-dichloropropanedioate;bis(triethyl(methyl)azanium)
SMILESCC[N+](C)(CC)CC.CC[N+](C)(CC)CC.O=C([O-])C(Cl)(Cl)C(=O)[O-]
InChIInChI=1S/2C7H18N.C3H2Cl2O4/c2*1-5-8(4,6-2)7-3;4-3(5,1(6)7)2(8)9/h2*5-7H2,1-4H3;(H,6,7)(H,8,9)/q2*+1;/p-2
InChIKeyJLXJWWKJRGEREX-UHFFFAOYSA-L
MW403.39 g/mol
LogP0.65
Rot. Bonds8

About 2,2-dichloropropanedioate;bis(triethyl(methyl)azanium)

2,2-dichloropropanedioate;bis(triethyl(methyl)azanium) (PubChem CID 175220042) has the molecular formula C17H36Cl2N2O4 and a molecular weight of 403.39 g/mol. Its IUPAC name is 2,2-dichloropropanedioate;bis(triethyl(methyl)azanium).

Molecular Properties

Compound Name2,2-dichloropropanedioate;bis(triethyl(methyl)azanium)
PubChem CID175220042
Molecular FormulaC17H36Cl2N2O4
Molecular Weight403.39 g/mol
Exact Mass402.21
IUPAC Name2,2-dichloropropanedioate;bis(triethyl(methyl)azanium)
SMILESCC[N+](C)(CC)CC.CC[N+](C)(CC)CC.O=C([O-])C(Cl)(Cl)C(=O)[O-]
InChIInChI=1S/2C7H18N.C3H2Cl2O4/c2*1-5-8(4,6-2)7-3;4-3(5,1(6)7)2(8)9/h2*5-7H2,1-4H3;(H,6,7)(H,8,9)/q2*+1;/p-2
InChIKeyJLXJWWKJRGEREX-UHFFFAOYSA-L
XLogP0.65
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioate;bis(triethyl(methyl)azanium)
CID 86743662
perchloric acid;triethyl(methyl)azanium
CID 87764447
(Z)-but-2-enedioic acid;triethyl(methyl)azanium
CID 87389837
2-ethylhexanoate;triethyl(methyl)azanium
CID 23131185
2,2-dichlorohexanoate
CID 7157015
triethyl(methyl)azanium iodate
CID 158535675
diethyl-(methoxymethyl)-methylazanium;propanoate
CID 140577543
silver 2,2-dimethylpentanoate
CID 121375132
methanesulfonic acid;triethyl(methyl)azanium
CID 87743130
diethyl-methyl-propylazanium;2-methoxyacetate
CID 118645672
2,3-dichloro-2-chlorooxy-3-hydroxybutanedioate;bis(tetraethylazanium)
CID 142704618
2,2-diethylbutanoate;tetraethylazanium
CID 87375681

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloropropanedioate;bis(triethyl(methyl)azanium)?
The IUPAC name of 2,2-dichloropropanedioate;bis(triethyl(methyl)azanium) (CID 175220042) is 2,2-dichloropropanedioate;bis(triethyl(methyl)azanium).
What is the SMILES notation for 2,2-dichloropropanedioate;bis(triethyl(methyl)azanium)?
The canonical SMILES for 2,2-dichloropropanedioate;bis(triethyl(methyl)azanium) is CC[N+](C)(CC)CC.CC[N+](C)(CC)CC.O=C([O-])C(Cl)(Cl)C(=O)[O-].
What is the InChIKey of 2,2-dichloropropanedioate;bis(triethyl(methyl)azanium)?
The InChIKey is JLXJWWKJRGEREX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H18N.C3H2Cl2O4/c2*1-5-8(4,6-2)7-3;4-3(5,1(6)7)2(8)9/h2*5-7H2,1-4H3;(H,6,7)(H,8,9)/q2*+1;/p-2.
What are the key properties of 2,2-dichloropropanedioate;bis(triethyl(methyl)azanium)?
2,2-dichloropropanedioate;bis(triethyl(methyl)azanium) has a molecular weight of 403.39 g/mol, XLogP of 0.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloropropanedioate;bis(triethyl(methyl)azanium) is sourced from PubChem (CID 175220042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).