[3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclopentyloxy-4-hydroxycyclohexyl]decan-5-yl] acetate

C30H55N2O6+ — CID 163122825

IUPAC[3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclopentyloxy-4-hydroxycyclohexyl]decan-5-yl] acetate
SMILESCCCCCC(CC(CCC1CC(OC2CCCC2)C(O)CC1C1CC[NH2+]C(N)C1)OC(C)=O)OC(C)=O
InChIInChI=1S/C30H54N2O6/c1-4-5-6-11-25(36-20(2)33)18-26(37-21(3)34)13-12-22-16-29(38-24-9-7-8-10-24)28(35)19-27(22)23-14-15-32-30(31)17-23/h22-30,32,35H,4-19,31H2,1-3H3/p+1
InChIKeyRYRCMDUXXOBROG-UHFFFAOYSA-O
MW539.78 g/mol
LogP3.57
Rot. Bonds14

About [3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclopentyloxy-4-hydroxycyclohexyl]decan-5-yl] acetate

[3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclopentyloxy-4-hydroxycyclohexyl]decan-5-yl] acetate (PubChem CID 163122825) has the molecular formula C30H55N2O6+ and a molecular weight of 539.78 g/mol. Its IUPAC name is [3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclopentyloxy-4-hydroxycyclohexyl]decan-5-yl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclopentyloxy-4-hydroxycyclohexyl]decan-5-yl] acetate
PubChem CID163122825
Molecular FormulaC30H55N2O6+
Molecular Weight539.78 g/mol
Exact Mass539.41
IUPAC Name[3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclopentyloxy-4-hydroxycyclohexyl]decan-5-yl] acetate
SMILESCCCCCC(CC(CCC1CC(OC2CCCC2)C(O)CC1C1CC[NH2+]C(N)C1)OC(C)=O)OC(C)=O
InChIInChI=1S/C30H54N2O6/c1-4-5-6-11-25(36-20(2)33)18-26(37-21(3)34)13-12-22-16-29(38-24-9-7-8-10-24)28(35)19-27(22)23-14-15-32-30(31)17-23/h22-30,32,35H,4-19,31H2,1-3H3/p+1
InChIKeyRYRCMDUXXOBROG-UHFFFAOYSA-O
XLogP3.57
TPSA124.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.78
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclopentyloxy-4-hydroxycyclohexyl]decan-5-yl] acetate?
The IUPAC name of [3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclopentyloxy-4-hydroxycyclohexyl]decan-5-yl] acetate (CID 163122825) is [3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclopentyloxy-4-hydroxycyclohexyl]decan-5-yl] acetate.
What is the SMILES notation for [3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclopentyloxy-4-hydroxycyclohexyl]decan-5-yl] acetate?
The canonical SMILES for [3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclopentyloxy-4-hydroxycyclohexyl]decan-5-yl] acetate is CCCCCC(CC(CCC1CC(OC2CCCC2)C(O)CC1C1CC[NH2+]C(N)C1)OC(C)=O)OC(C)=O.
What is the InChIKey of [3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclopentyloxy-4-hydroxycyclohexyl]decan-5-yl] acetate?
The InChIKey is RYRCMDUXXOBROG-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H54N2O6/c1-4-5-6-11-25(36-20(2)33)18-26(37-21(3)34)13-12-22-16-29(38-24-9-7-8-10-24)28(35)19-27(22)23-14-15-32-30(31)17-23/h22-30,32,35H,4-19,31H2,1-3H3/p+1.
What are the key properties of [3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclopentyloxy-4-hydroxycyclohexyl]decan-5-yl] acetate?
[3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclopentyloxy-4-hydroxycyclohexyl]decan-5-yl] acetate has a molecular weight of 539.78 g/mol, XLogP of 3.57, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclopentyloxy-4-hydroxycyclohexyl]decan-5-yl] acetate is sourced from PubChem (CID 163122825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).