1,4-dimethylpiperidin-1-ium;(E)-2-methylbut-2-enedioic acid

C12H22NO4+ — CID 142875993

IUPAC1,4-dimethylpiperidin-1-ium;(E)-2-methylbut-2-enedioic acid
SMILESC/C(=C\C(=O)O)C(=O)O.CC1CC[NH+](C)CC1
InChIInChI=1S/C7H15N.C5H6O4/c1-7-3-5-8(2)6-4-7;1-3(5(8)9)2-4(6)7/h7H,3-6H2,1-2H3;2H,1H3,(H,6,7)(H,8,9)/p+1/b;3-2+
InChIKeyGRUIYXFYGRHCJU-ZPYUXNTASA-O
MW244.31 g/mol
LogP0.03
Rot. Bonds2

About 1,4-dimethylpiperidin-1-ium;(E)-2-methylbut-2-enedioic acid

1,4-dimethylpiperidin-1-ium;(E)-2-methylbut-2-enedioic acid (PubChem CID 142875993) has the molecular formula C12H22NO4+ and a molecular weight of 244.31 g/mol. Its IUPAC name is 1,4-dimethylpiperidin-1-ium;(E)-2-methylbut-2-enedioic acid.

Molecular Properties

Compound Name1,4-dimethylpiperidin-1-ium;(E)-2-methylbut-2-enedioic acid
PubChem CID142875993
Molecular FormulaC12H22NO4+
Molecular Weight244.31 g/mol
Exact Mass244.15
IUPAC Name1,4-dimethylpiperidin-1-ium;(E)-2-methylbut-2-enedioic acid
SMILESC/C(=C\C(=O)O)C(=O)O.CC1CC[NH+](C)CC1
InChIInChI=1S/C7H15N.C5H6O4/c1-7-3-5-8(2)6-4-7;1-3(5(8)9)2-4(6)7/h7H,3-6H2,1-2H3;2H,1H3,(H,6,7)(H,8,9)/p+1/b;3-2+
InChIKeyGRUIYXFYGRHCJU-ZPYUXNTASA-O
XLogP0.03
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methylprop-2-enoic acid;piperidine
CID 67914586
(E)-2-methyl-3-piperidin-4-ylprop-2-enoic acid
CID 89154557
(E)-2-methylpent-2-enoic acid;piperidine
CID 89311067
2-Methyl-4-(pentylamino)but-2-enoic acid
CID 90992572
2-Methyl-3-piperidin-3-ylprop-2-enoic acid
CID 130889640
2-Methyl-3-piperidin-4-ylprop-2-enoic acid
CID 131061173
(E)-but-2-enedioic acid;1-ethyl-4-methylpiperidin-1-ium
CID 142875794
1,4-dimethylpiperidin-1-ium;methanol;(E)-4-oxobut-2-enoic acid
CID 142876154
(E)-but-2-enedioic acid;1,4-dimethylpiperidin-1-ium
CID 142961255
1,4-dimethylpiperidin-1-ium;(2E)-4-hydroxypenta-2,4-dienoic acid
CID 142961314
2-Methyl-5-piperidin-4-ylpent-2-enoic acid
CID 154177977
(Z)-2-methylbut-2-enedioic acid;1-methylpiperidine
CID 172722314

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpiperidin-1-ium;(E)-2-methylbut-2-enedioic acid?
The IUPAC name of 1,4-dimethylpiperidin-1-ium;(E)-2-methylbut-2-enedioic acid (CID 142875993) is 1,4-dimethylpiperidin-1-ium;(E)-2-methylbut-2-enedioic acid.
What is the SMILES notation for 1,4-dimethylpiperidin-1-ium;(E)-2-methylbut-2-enedioic acid?
The canonical SMILES for 1,4-dimethylpiperidin-1-ium;(E)-2-methylbut-2-enedioic acid is C/C(=C\C(=O)O)C(=O)O.CC1CC[NH+](C)CC1.
What is the InChIKey of 1,4-dimethylpiperidin-1-ium;(E)-2-methylbut-2-enedioic acid?
The InChIKey is GRUIYXFYGRHCJU-ZPYUXNTASA-O. The full InChI is InChI=1S/C7H15N.C5H6O4/c1-7-3-5-8(2)6-4-7;1-3(5(8)9)2-4(6)7/h7H,3-6H2,1-2H3;2H,1H3,(H,6,7)(H,8,9)/p+1/b;3-2+.
What are the key properties of 1,4-dimethylpiperidin-1-ium;(E)-2-methylbut-2-enedioic acid?
1,4-dimethylpiperidin-1-ium;(E)-2-methylbut-2-enedioic acid has a molecular weight of 244.31 g/mol, XLogP of 0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylpiperidin-1-ium;(E)-2-methylbut-2-enedioic acid is sourced from PubChem (CID 142875993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).