2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate

C22H42N2O4S+2 — CID 167315041

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
SMILESCC(C)(OC(=O)CCSCCC(=O)OC(C)(C)C1CC[NH2+]CC1)C1CC[NH2+]CC1
InChIInChI=1S/C22H40N2O4S/c1-21(2,17-5-11-23-12-6-17)27-19(25)9-15-29-16-10-20(26)28-22(3,4)18-7-13-24-14-8-18/h17-18,23-24H,5-16H2,1-4H3/p+2
InChIKeyNTOMLKARYLERSK-UHFFFAOYSA-P
MW430.66 g/mol
LogP1.09
Rot. Bonds10

About 2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate

2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate (PubChem CID 167315041) has the molecular formula C22H42N2O4S+2 and a molecular weight of 430.66 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
PubChem CID167315041
Molecular FormulaC22H42N2O4S+2
Molecular Weight430.66 g/mol
Exact Mass430.29
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
SMILESCC(C)(OC(=O)CCSCCC(=O)OC(C)(C)C1CC[NH2+]CC1)C1CC[NH2+]CC1
InChIInChI=1S/C22H40N2O4S/c1-21(2,17-5-11-23-12-6-17)27-19(25)9-15-29-16-10-20(26)28-22(3,4)18-7-13-24-14-8-18/h17-18,23-24H,5-16H2,1-4H3/p+2
InChIKeyNTOMLKARYLERSK-UHFFFAOYSA-P
XLogP1.09
TPSA85.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.66
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-1-ium-4-ylpropan-2-yl butanoate
CID 167316100
2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 155075563
2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate
CID 162508102
2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate
CID 167315242
2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate
CID 167315279
2-piperidin-1-ium-4-ylpropan-2-yl 3-cyclohexylpropanoate
CID 167315003
2-piperidin-1-ium-4-ylpropan-2-yl 2-(carbamoylamino)acetate
CID 167314662
2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate
CID 167315018
2-piperidin-1-ium-4-ylpropan-2-yl 4-(4-chlorophenyl)-4-oxobutanoate
CID 167315647
2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate
CID 167315845
2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate
CID 167314913
2-piperidin-1-ium-4-ylpropan-2-yl 2-chloropropanoate
CID 167316442

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate (CID 167315041) is 2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate is CC(C)(OC(=O)CCSCCC(=O)OC(C)(C)C1CC[NH2+]CC1)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate?
The InChIKey is NTOMLKARYLERSK-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H40N2O4S/c1-21(2,17-5-11-23-12-6-17)27-19(25)9-15-29-16-10-20(26)28-22(3,4)18-7-13-24-14-8-18/h17-18,23-24H,5-16H2,1-4H3/p+2.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate?
2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate has a molecular weight of 430.66 g/mol, XLogP of 1.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate is sourced from PubChem (CID 167315041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).