(E)-but-2-enedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium

C24H30N2O6 — CID 135338761

IUPAC(E)-but-2-enedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium
SMILESCC1CCCN(CCCOc2ccc(-c3cc[n+]([O-])cc3)cc2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H26N2O2.C4H4O4/c1-17-4-2-11-21(16-17)12-3-15-24-20-7-5-18(6-8-20)19-9-13-22(23)14-10-19;5-3(6)1-2-4(7)8/h5-10,13-14,17H,2-4,11-12,15-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRXQPSOQCKOPMSP-WLHGVMLRSA-N
MW442.51 g/mol
LogP3.20
Rot. Bonds8

About (E)-but-2-enedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium

(E)-but-2-enedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium (PubChem CID 135338761) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium
PubChem CID135338761
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name(E)-but-2-enedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium
SMILESCC1CCCN(CCCOc2ccc(-c3cc[n+]([O-])cc3)cc2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H26N2O2.C4H4O4/c1-17-4-2-11-21(16-17)12-3-15-24-20-7-5-18(6-8-20)19-9-13-22(23)14-10-19;5-3(6)1-2-4(7)8/h5-10,13-14,17H,2-4,11-12,15-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRXQPSOQCKOPMSP-WLHGVMLRSA-N
XLogP3.20
TPSA114.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium
CID 23150293
2,3-dihydroxybutanedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium
CID 135336972
4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine
CID 159763273
4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium;naphthalene-1,5-disulfonic acid;hydrate
CID 146449691
(3R)-3-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 2181992
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride
CID 2994240
1-ethyl-5-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]pyridin-2-one
CID 67282721
1-methyl-4-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]pyridin-2-one
CID 67281880
8-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-5-oxido-[1,4]dioxino[2,3-b]pyridin-5-ium-2,3-dione
CID 141165355
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexan-1-amine
CID 143322433

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium?
The IUPAC name of (E)-but-2-enedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium (CID 135338761) is (E)-but-2-enedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for (E)-but-2-enedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium?
The canonical SMILES for (E)-but-2-enedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium is CC1CCCN(CCCOc2ccc(-c3cc[n+]([O-])cc3)cc2)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium?
The InChIKey is RXQPSOQCKOPMSP-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H26N2O2.C4H4O4/c1-17-4-2-11-21(16-17)12-3-15-24-20-7-5-18(6-8-20)19-9-13-22(23)14-10-19;5-3(6)1-2-4(7)8/h5-10,13-14,17H,2-4,11-12,15-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium?
(E)-but-2-enedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium has a molecular weight of 442.51 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 135338761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).