2,3-dihydroxybutanedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium

C24H32N2O8 — CID 135336972

IUPAC2,3-dihydroxybutanedioic 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(O)C(O)C(=O)O
InChIInChI=1S/C20H26N2O2.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h5-10,13-14,17H,2-4,11-12,15-16H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyZAVZCGTXOLLGEQ-UHFFFAOYSA-N
MW476.53 g/mol
LogP1.37
Rot. Bonds9

About 2,3-dihydroxybutanedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium

2,3-dihydroxybutanedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium (PubChem CID 135336972) has the molecular formula C24H32N2O8 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium
PubChem CID135336972
Molecular FormulaC24H32N2O8
Molecular Weight476.53 g/mol
Exact Mass476.22
IUPAC Name2,3-dihydroxybutanedioic 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(O)C(O)C(=O)O
InChIInChI=1S/C20H26N2O2.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h5-10,13-14,17H,2-4,11-12,15-16H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyZAVZCGTXOLLGEQ-UHFFFAOYSA-N
XLogP1.37
TPSA154.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
(E)-but-2-enedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium
CID 135338761
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
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
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
4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride
CID 2994240
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-methyl-N-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclopentane-1-carboxamide
CID 100692055

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium?
The IUPAC name of 2,3-dihydroxybutanedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium (CID 135336972) is 2,3-dihydroxybutanedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 2,3-dihydroxybutanedioic 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(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium?
The InChIKey is ZAVZCGTXOLLGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h5-10,13-14,17H,2-4,11-12,15-16H2,1H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium?
2,3-dihydroxybutanedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium has a molecular weight of 476.53 g/mol, XLogP of 1.37, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 135336972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).