1-[6-(Hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide

C14H19N2O5+ — CID 126525071

IUPAC1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide
SMILESCC1(OC2C(OC(C2O1)[N+]3=CC=CC(=C3)C(=O)N)CO)C
InChIInChI=1S/C14H18N2O5/c1-14(2)20-10-9(7-17)19-13(11(10)21-14)16-5-3-4-8(6-16)12(15)18/h3-6,9-11,13,17H,7H2,1-2H3,(H-,15,18)/p+1
InChIKeyZMRNZNNCJDYSGB-UHFFFAOYSA-O
MW295.31 g/mol
LogP-0.70
Rot. Bonds3

About 1-[6-(Hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide

1-[6-(Hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide (PubChem CID 126525071) has the molecular formula C14H19N2O5+ and a molecular weight of 295.31 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[6-(Hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide
PubChem CID126525071
Molecular FormulaC14H19N2O5+
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide
SMILESCC1(OC2C(OC(C2O1)[N+]3=CC=CC(=C3)C(=O)N)CO)C
InChIInChI=1S/C14H18N2O5/c1-14(2)20-10-9(7-17)19-13(11(10)21-14)16-5-3-4-8(6-16)12(15)18/h3-6,9-11,13,17H,7H2,1-2H3,(H-,15,18)/p+1
InChIKeyZMRNZNNCJDYSGB-UHFFFAOYSA-O
XLogP-0.70
TPSA94.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity416

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(Hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[6-(Hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide (CID 126525071) is 1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[6-(Hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[6-(Hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide is CC1(OC2C(OC(C2O1)[N+]3=CC=CC(=C3)C(=O)N)CO)C.
What is the InChIKey of 1-[6-(Hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide?
The InChIKey is ZMRNZNNCJDYSGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18N2O5/c1-14(2)20-10-9(7-17)19-13(11(10)21-14)16-5-3-4-8(6-16)12(15)18/h3-6,9-11,13,17H,7H2,1-2H3,(H-,15,18)/p+1.
What are the key properties of 1-[6-(Hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide?
1-[6-(Hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide has a molecular weight of 295.31 g/mol, XLogP of -0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(Hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 126525071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).