bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl 1-oxidopyridin-1-ium-3-carboxylate

C21H27N3O11 — CID 6434410

IUPACbis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl 1-oxidopyridin-1-ium-3-carboxylate
SMILESCN1CCN(CCOC(=O)c2ccc[n+]([O-])c2)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H19N3O3.2C4H4O4/c1-14-5-7-15(8-6-14)9-10-19-13(17)12-3-2-4-16(18)11-12;2*5-3(6)1-2-4(7)8/h2-4,11H,5-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyYUWORNGRHKXMRM-SPIKMXEPSA-N
MW497.46 g/mol
LogP-0.85
Rot. Bonds8

About bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl 1-oxidopyridin-1-ium-3-carboxylate

bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl 1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 6434410) has the molecular formula C21H27N3O11 and a molecular weight of 497.46 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl 1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl 1-oxidopyridin-1-ium-3-carboxylate
PubChem CID6434410
Molecular FormulaC21H27N3O11
Molecular Weight497.46 g/mol
Exact Mass497.16
IUPAC Namebis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl 1-oxidopyridin-1-ium-3-carboxylate
SMILESCN1CCN(CCOC(=O)c2ccc[n+]([O-])c2)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H19N3O3.2C4H4O4/c1-14-5-7-15(8-6-14)9-10-19-13(17)12-3-2-4-16(18)11-12;2*5-3(6)1-2-4(7)8/h2-4,11H,5-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyYUWORNGRHKXMRM-SPIKMXEPSA-N
XLogP-0.85
TPSA208.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl pyridine-3-carboxylate
CID 6434550
(Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate)
CID 174331907
pentadecyl 1-oxidopyridin-1-ium-3-carboxylate
CID 54279257
(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102804
2-(4-benzylpiperazin-1-yl)ethyl benzoate
CID 24842101
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
2-(4-methylpiperazin-1-yl)ethyl 3-amino-4-methylbenzoate
CID 82891746
2-(4-methylpiperazin-1-yl)ethyl naphthalene-1-carboxylate
CID 171343955
(Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride
CID 87879747
3-(4-methylpiperazin-1-yl)-1-phenylpropan-1-one chloride
CID 21231581
2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate
CID 115936102
2-(4-methylpiperazin-1-yl)ethyl 2-amino-3-chlorobenzoate
CID 82892124

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl 1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl 1-oxidopyridin-1-ium-3-carboxylate (CID 6434410) is bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl 1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl 1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl 1-oxidopyridin-1-ium-3-carboxylate is CN1CCN(CCOC(=O)c2ccc[n+]([O-])c2)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl 1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is YUWORNGRHKXMRM-SPIKMXEPSA-N. The full InChI is InChI=1S/C13H19N3O3.2C4H4O4/c1-14-5-7-15(8-6-14)9-10-19-13(17)12-3-2-4-16(18)11-12;2*5-3(6)1-2-4(7)8/h2-4,11H,5-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl 1-oxidopyridin-1-ium-3-carboxylate?
bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl 1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 497.46 g/mol, XLogP of -0.85, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl 1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 6434410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).