(E)-but-2-enedioic acid;1-ethyl-4-methylpiperidin-1-ium

C12H22NO4+ — CID 142875794

IUPAC(E)-but-2-enedioic acid;1-ethyl-4-methylpiperidin-1-ium
SMILESCC[NH+]1CCC(C)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C8H17N.C4H4O4/c1-3-9-6-4-8(2)5-7-9;5-3(6)1-2-4(7)8/h8H,3-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p+1/b;2-1+
InChIKeyAYRSYFNSPHCCSC-WLHGVMLRSA-O
MW244.31 g/mol
LogP0.03
Rot. Bonds3

About (E)-but-2-enedioic acid;1-ethyl-4-methylpiperidin-1-ium

(E)-but-2-enedioic acid;1-ethyl-4-methylpiperidin-1-ium (PubChem CID 142875794) has the molecular formula C12H22NO4+ and a molecular weight of 244.31 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-ethyl-4-methylpiperidin-1-ium.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-ethyl-4-methylpiperidin-1-ium
PubChem CID142875794
Molecular FormulaC12H22NO4+
Molecular Weight244.31 g/mol
Exact Mass244.15
IUPAC Name(E)-but-2-enedioic acid;1-ethyl-4-methylpiperidin-1-ium
SMILESCC[NH+]1CCC(C)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C8H17N.C4H4O4/c1-3-9-6-4-8(2)5-7-9;5-3(6)1-2-4(7)8/h8H,3-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p+1/b;2-1+
InChIKeyAYRSYFNSPHCCSC-WLHGVMLRSA-O
XLogP0.03
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
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'}

Analyze (E)-but-2-enedioic acid;1-ethyl-4-methylpiperidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-but-2-enedioic acid;piperidine
CID 12196060
(Z)-but-2-enedioic acid;piperidine
CID 12196061
(E)-but-2-enedioic acid;1-methylpiperidine
CID 20357465
(E)-4-(4-methylpiperidin-1-yl)but-2-enoic acid
CID 62343720
(Z)-but-2-enedioic acid;piperidine-4-carboxamide
CID 68978546
But-2-enedioic acid;piperidine-4-carboxamide
CID 68978553
But-2-enedioic acid;piperidine
CID 69594138
(E)-but-2-enedioic acid;1-butylpiperazine
CID 70107079
But-2-enedioic acid;1-butylpiperazine
CID 70107081
(E)-but-2-enoic acid;2,4,6-trimethylpiperidine
CID 70599349
But-2-enoic acid;2,4,6-trimethylpiperidine
CID 70599351
(Z)-but-2-enedioic acid;N,N'-diethyl-2-methylpentane-1,5-diamine
CID 122555160

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-ethyl-4-methylpiperidin-1-ium?
The IUPAC name of (E)-but-2-enedioic acid;1-ethyl-4-methylpiperidin-1-ium (CID 142875794) is (E)-but-2-enedioic acid;1-ethyl-4-methylpiperidin-1-ium.
What is the SMILES notation for (E)-but-2-enedioic acid;1-ethyl-4-methylpiperidin-1-ium?
The canonical SMILES for (E)-but-2-enedioic acid;1-ethyl-4-methylpiperidin-1-ium is CC[NH+]1CCC(C)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-ethyl-4-methylpiperidin-1-ium?
The InChIKey is AYRSYFNSPHCCSC-WLHGVMLRSA-O. The full InChI is InChI=1S/C8H17N.C4H4O4/c1-3-9-6-4-8(2)5-7-9;5-3(6)1-2-4(7)8/h8H,3-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p+1/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-ethyl-4-methylpiperidin-1-ium?
(E)-but-2-enedioic acid;1-ethyl-4-methylpiperidin-1-ium has a molecular weight of 244.31 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-ethyl-4-methylpiperidin-1-ium is sourced from PubChem (CID 142875794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).