(Z)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2-diol;chloride

C12H26ClNO7 — CID 175602102

IUPAC(Z)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2-diol;chloride
SMILESCC(O)CO.C[N+](C)(C)CCO.O=C(O)/C=C\C(=O)O.[Cl-]
InChIInChI=1S/C5H14NO.C4H4O4.C3H8O2.ClH/c1-6(2,3)4-5-7;5-3(6)1-2-4(7)8;1-3(5)2-4;/h7H,4-5H2,1-3H3;1-2H,(H,5,6)(H,7,8);3-5H,2H2,1H3;1H/q+1;;;/p-1/b;2-1-;;
InChIKeyARFYXHGQXZSRNX-IUJXYRIYSA-M
MW331.79 g/mol
LogP-4.24
Rot. Bonds5

About (Z)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2-diol;chloride

(Z)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2-diol;chloride (PubChem CID 175602102) has the molecular formula C12H26ClNO7 and a molecular weight of 331.79 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2-diol;chloride.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2-diol;chloride
PubChem CID175602102
Molecular FormulaC12H26ClNO7
Molecular Weight331.79 g/mol
Exact Mass331.14
IUPAC Name(Z)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2-diol;chloride
SMILESCC(O)CO.C[N+](C)(C)CCO.O=C(O)/C=C\C(=O)O.[Cl-]
InChIInChI=1S/C5H14NO.C4H4O4.C3H8O2.ClH/c1-6(2,3)4-5-7;5-3(6)1-2-4(7)8;1-3(5)2-4;/h7H,4-5H2,1-3H3;1-2H,(H,5,6)(H,7,8);3-5H,2H2,1H3;1H/q+1;;;/p-1/b;2-1-;;
InChIKeyARFYXHGQXZSRNX-IUJXYRIYSA-M
XLogP-4.24
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.79
LogP ≤ 5-4.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

but-2-enedioic acid;propane-1,2-diol
CID 71366935
(2E,4E)-hexa-2,4-dienoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
CID 174876627
2-aminopropanoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
CID 175376086
bis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol
CID 173054168
bis(but-2-enedioic acid);2-methylpropane-1,3-diol
CID 173234251
2-aminopropanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 155059662
2-hydroxyethyl(trimethyl)azanium;2-hydroxypropanoate
CID 10313496
2-hydroxyethyl(trimethyl)azanium;2,3,4,5-tetrahydroxypentanal;chloride
CID 138673415
carbonic acid;ethane-1,2-diol;propane-1,2-diol
CID 175558536
2-hydroxyethyl(trimethyl)azanium;molecular oxygen
CID 87859014
carbonic acid;(2S)-propane-1,2-diol
CID 70700046
2-hydroxyethyl(trimethyl)azanium;λ2-plumbane;chloride
CID 174998407

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2-diol;chloride?
The IUPAC name of (Z)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2-diol;chloride (CID 175602102) is (Z)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2-diol;chloride.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2-diol;chloride?
The canonical SMILES for (Z)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2-diol;chloride is CC(O)CO.C[N+](C)(C)CCO.O=C(O)/C=C\C(=O)O.[Cl-].
What is the InChIKey of (Z)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2-diol;chloride?
The InChIKey is ARFYXHGQXZSRNX-IUJXYRIYSA-M. The full InChI is InChI=1S/C5H14NO.C4H4O4.C3H8O2.ClH/c1-6(2,3)4-5-7;5-3(6)1-2-4(7)8;1-3(5)2-4;/h7H,4-5H2,1-3H3;1-2H,(H,5,6)(H,7,8);3-5H,2H2,1H3;1H/q+1;;;/p-1/b;2-1-;;.
What are the key properties of (Z)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2-diol;chloride?
(Z)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2-diol;chloride has a molecular weight of 331.79 g/mol, XLogP of -4.24, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2-diol;chloride is sourced from PubChem (CID 175602102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).