1-decoxy-5,6-dimethyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-7-ol

C19H32NO3+ — CID 153329474

IUPAC1-decoxy-5,6-dimethyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-7-ol
SMILESCCCCCCCCCCOC1OCc2c[n+](C)c(C)c(O)c21
InChIInChI=1S/C19H31NO3/c1-4-5-6-7-8-9-10-11-12-22-19-17-16(14-23-19)13-20(3)15(2)18(17)21/h13,19H,4-12,14H2,1-3H3/p+1
InChIKeyJJUZFVQINMSMPR-UHFFFAOYSA-O
MW322.47 g/mol
LogP4.21
Rot. Bonds10

About 1-decoxy-5,6-dimethyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-7-ol

1-decoxy-5,6-dimethyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-7-ol (PubChem CID 153329474) has the molecular formula C19H32NO3+ and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-decoxy-5,6-dimethyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-7-ol.

Molecular Properties

Compound Name1-decoxy-5,6-dimethyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-7-ol
PubChem CID153329474
Molecular FormulaC19H32NO3+
Molecular Weight322.47 g/mol
Exact Mass322.24
IUPAC Name1-decoxy-5,6-dimethyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-7-ol
SMILESCCCCCCCCCCOC1OCc2c[n+](C)c(C)c(O)c21
InChIInChI=1S/C19H31NO3/c1-4-5-6-7-8-9-10-11-12-22-19-17-16(14-23-19)13-20(3)15(2)18(17)21/h13,19H,4-12,14H2,1-3H3/p+1
InChIKeyJJUZFVQINMSMPR-UHFFFAOYSA-O
XLogP4.21
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-hexoxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-7-ol
CID 153329450
(7,8-dimethyl-3-undecan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
CID 127044623
(2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol
CID 70514431
(2S)-2-methyl-6-tetradecoxyoxan-3-ol
CID 144591243
3-pentoxyoxiran-2-imine
CID 123786139
heptoxycyclopropane
CID 54099544
(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate
CID 22209772
ethane;6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol
CID 144627259
(3S,3aR,6R,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3R,3aR,6S,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 157491589
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
CID 13365350
(2R)-2-decoxyoxan-3-ol
CID 164930030
4-hexoxypyrrolidin-3-ol
CID 63701868

Frequently Asked Questions

What is the IUPAC name of 1-decoxy-5,6-dimethyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-7-ol?
The IUPAC name of 1-decoxy-5,6-dimethyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-7-ol (CID 153329474) is 1-decoxy-5,6-dimethyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-7-ol.
What is the SMILES notation for 1-decoxy-5,6-dimethyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-7-ol?
The canonical SMILES for 1-decoxy-5,6-dimethyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-7-ol is CCCCCCCCCCOC1OCc2c[n+](C)c(C)c(O)c21.
What is the InChIKey of 1-decoxy-5,6-dimethyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-7-ol?
The InChIKey is JJUZFVQINMSMPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H31NO3/c1-4-5-6-7-8-9-10-11-12-22-19-17-16(14-23-19)13-20(3)15(2)18(17)21/h13,19H,4-12,14H2,1-3H3/p+1.
What are the key properties of 1-decoxy-5,6-dimethyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-7-ol?
1-decoxy-5,6-dimethyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-7-ol has a molecular weight of 322.47 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-5,6-dimethyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-7-ol is sourced from PubChem (CID 153329474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).