4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium;naphthalene-1,5-disulfonic acid;hydrate

C30H36N2O9S2 — CID 146449691

IUPAC4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium;naphthalene-1,5-disulfonic acid;hydrate
SMILESCC1CCCN(CCCOc2ccc(-c3cc[n+]([O-])cc3)cc2)C1.O.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C20H26N2O2.C10H8O6S2.H2O/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;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;/h5-10,13-14,17H,2-4,11-12,15-16H2,1H3;1-6H,(H,11,12,13)(H,14,15,16);1H2
InChIKeyCDXYWRGIFQAUEW-UHFFFAOYSA-N
MW632.76 g/mol
LogP4.00
Rot. Bonds8

About 4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium;naphthalene-1,5-disulfonic acid;hydrate

4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium;naphthalene-1,5-disulfonic acid;hydrate (PubChem CID 146449691) has the molecular formula C30H36N2O9S2 and a molecular weight of 632.76 g/mol. Its IUPAC name is 4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium;naphthalene-1,5-disulfonic acid;hydrate.

Molecular Properties

Compound Name4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium;naphthalene-1,5-disulfonic acid;hydrate
PubChem CID146449691
Molecular FormulaC30H36N2O9S2
Molecular Weight632.76 g/mol
Exact Mass632.19
IUPAC Name4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium;naphthalene-1,5-disulfonic acid;hydrate
SMILESCC1CCCN(CCCOc2ccc(-c3cc[n+]([O-])cc3)cc2)C1.O.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C20H26N2O2.C10H8O6S2.H2O/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;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;/h5-10,13-14,17H,2-4,11-12,15-16H2,1H3;1-6H,(H,11,12,13)(H,14,15,16);1H2
InChIKeyCDXYWRGIFQAUEW-UHFFFAOYSA-N
XLogP4.00
TPSA179.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.76
LogP ≤ 54.00
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium
CID 23150293
4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine
CID 159763273
(E)-but-2-enedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium
CID 135338761
2,3-dihydroxybutanedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium
CID 135336972
(3R)-3-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 2181992
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
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
4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride
CID 2994240
1-[3-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]ethanone;hydrochloride
CID 2994155
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid
CID 40801831

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium;naphthalene-1,5-disulfonic acid;hydrate?
The IUPAC name of 4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium;naphthalene-1,5-disulfonic acid;hydrate (CID 146449691) is 4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium;naphthalene-1,5-disulfonic acid;hydrate.
What is the SMILES notation for 4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium;naphthalene-1,5-disulfonic acid;hydrate?
The canonical SMILES for 4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium;naphthalene-1,5-disulfonic acid;hydrate is CC1CCCN(CCCOc2ccc(-c3cc[n+]([O-])cc3)cc2)C1.O.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12.
What is the InChIKey of 4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium;naphthalene-1,5-disulfonic acid;hydrate?
The InChIKey is CDXYWRGIFQAUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2.C10H8O6S2.H2O/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;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;/h5-10,13-14,17H,2-4,11-12,15-16H2,1H3;1-6H,(H,11,12,13)(H,14,15,16);1H2.
What are the key properties of 4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium;naphthalene-1,5-disulfonic acid;hydrate?
4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium;naphthalene-1,5-disulfonic acid;hydrate has a molecular weight of 632.76 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium;naphthalene-1,5-disulfonic acid;hydrate is sourced from PubChem (CID 146449691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).