1,3-benzodioxol-5-ylmethyl-(1-propylpiperidin-1-ium-4-yl)azanium

C16H26N2O2+2 — CID 7445965

IUPAC1,3-benzodioxol-5-ylmethyl-(1-propylpiperidin-1-ium-4-yl)azanium
SMILESCCC[NH+]1CCC([NH2+]Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H24N2O2/c1-2-7-18-8-5-14(6-9-18)17-11-13-3-4-15-16(10-13)20-12-19-15/h3-4,10,14,17H,2,5-9,11-12H2,1H3/p+2
InChIKeySZIAHHNSFXKJPI-UHFFFAOYSA-P
MW278.40 g/mol
LogP-0.06
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl-(1-propylpiperidin-1-ium-4-yl)azanium

1,3-benzodioxol-5-ylmethyl-(1-propylpiperidin-1-ium-4-yl)azanium (PubChem CID 7445965) has the molecular formula C16H26N2O2+2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-(1-propylpiperidin-1-ium-4-yl)azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-(1-propylpiperidin-1-ium-4-yl)azanium
PubChem CID7445965
Molecular FormulaC16H26N2O2+2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1,3-benzodioxol-5-ylmethyl-(1-propylpiperidin-1-ium-4-yl)azanium
SMILESCCC[NH+]1CCC([NH2+]Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H24N2O2/c1-2-7-18-8-5-14(6-9-18)17-11-13-3-4-15-16(10-13)20-12-19-15/h3-4,10,14,17H,2,5-9,11-12H2,1H3/p+2
InChIKeySZIAHHNSFXKJPI-UHFFFAOYSA-P
XLogP-0.06
TPSA39.51 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium
CID 4745321
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea
CID 9096539
1,3-benzodioxol-5-ylmethyl-[(1S,2S)-2-methoxycyclohexyl]azanium
CID 7448667
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium
CID 5175836
1,3-benzodioxol-5-ylmethyl-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]azanium
CID 2242855
4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium
CID 3318626
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol
CID 82127616
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8558048
acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane
CID 142810291
5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316
1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium
CID 4742029

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-(1-propylpiperidin-1-ium-4-yl)azanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-(1-propylpiperidin-1-ium-4-yl)azanium (CID 7445965) is 1,3-benzodioxol-5-ylmethyl-(1-propylpiperidin-1-ium-4-yl)azanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-(1-propylpiperidin-1-ium-4-yl)azanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-(1-propylpiperidin-1-ium-4-yl)azanium is CCC[NH+]1CCC([NH2+]Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-(1-propylpiperidin-1-ium-4-yl)azanium?
The InChIKey is SZIAHHNSFXKJPI-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H24N2O2/c1-2-7-18-8-5-14(6-9-18)17-11-13-3-4-15-16(10-13)20-12-19-15/h3-4,10,14,17H,2,5-9,11-12H2,1H3/p+2.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-(1-propylpiperidin-1-ium-4-yl)azanium?
1,3-benzodioxol-5-ylmethyl-(1-propylpiperidin-1-ium-4-yl)azanium has a molecular weight of 278.40 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-(1-propylpiperidin-1-ium-4-yl)azanium is sourced from PubChem (CID 7445965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).