diphenyl-[4-(3-piperidin-1-ylprop-1-en-2-yloxymethyl)phenyl]sulfanium

C27H30NOS+ — CID 88575579

IUPACdiphenyl-[4-(3-piperidin-1-ylprop-1-en-2-yloxymethyl)phenyl]sulfanium
SMILESC=C(CN1CCCCC1)OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H30NOS/c1-23(21-28-19-9-4-10-20-28)29-22-24-15-17-27(18-16-24)30(25-11-5-2-6-12-25)26-13-7-3-8-14-26/h2-3,5-8,11-18H,1,4,9-10,19-22H2/q+1
InChIKeyCQHYKCOEEBMZHT-UHFFFAOYSA-N
MW416.61 g/mol
LogP6.30
Rot. Bonds8

About diphenyl-[4-(3-piperidin-1-ylprop-1-en-2-yloxymethyl)phenyl]sulfanium

diphenyl-[4-(3-piperidin-1-ylprop-1-en-2-yloxymethyl)phenyl]sulfanium (PubChem CID 88575579) has the molecular formula C27H30NOS+ and a molecular weight of 416.61 g/mol. Its IUPAC name is diphenyl-[4-(3-piperidin-1-ylprop-1-en-2-yloxymethyl)phenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[4-(3-piperidin-1-ylprop-1-en-2-yloxymethyl)phenyl]sulfanium
PubChem CID88575579
Molecular FormulaC27H30NOS+
Molecular Weight416.61 g/mol
Exact Mass416.20
IUPAC Namediphenyl-[4-(3-piperidin-1-ylprop-1-en-2-yloxymethyl)phenyl]sulfanium
SMILESC=C(CN1CCCCC1)OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H30NOS/c1-23(21-28-19-9-4-10-20-28)29-22-24-15-17-27(18-16-24)30(25-11-5-2-6-12-25)26-13-7-3-8-14-26/h2-3,5-8,11-18H,1,4,9-10,19-22H2/q+1
InChIKeyCQHYKCOEEBMZHT-UHFFFAOYSA-N
XLogP6.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(azetidin-1-yl)acetate
CID 140980014
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl N-(piperidin-1-ylmethyl)carbamate
CID 22375295
1-(1-phenylmethoxyethenyl)pyrrolidine
CID 142875248
benzyl 2-pyrrolidin-1-ylacetate;ethyl 2-piperidin-1-ylpropanoate
CID 161163924
benzyl piperidine-1-carboxylate
CID 158057698
[4-(but-1-en-2-ylperoxymethyl)phenyl]-diphenylsulfanium
CID 22895712
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
CID 170907019
benzyl 3-(azetidin-1-yl)propanoate
CID 156875495
benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate
CID 154447907
2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 121480439

Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-(3-piperidin-1-ylprop-1-en-2-yloxymethyl)phenyl]sulfanium?
The IUPAC name of diphenyl-[4-(3-piperidin-1-ylprop-1-en-2-yloxymethyl)phenyl]sulfanium (CID 88575579) is diphenyl-[4-(3-piperidin-1-ylprop-1-en-2-yloxymethyl)phenyl]sulfanium.
What is the SMILES notation for diphenyl-[4-(3-piperidin-1-ylprop-1-en-2-yloxymethyl)phenyl]sulfanium?
The canonical SMILES for diphenyl-[4-(3-piperidin-1-ylprop-1-en-2-yloxymethyl)phenyl]sulfanium is C=C(CN1CCCCC1)OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of diphenyl-[4-(3-piperidin-1-ylprop-1-en-2-yloxymethyl)phenyl]sulfanium?
The InChIKey is CQHYKCOEEBMZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30NOS/c1-23(21-28-19-9-4-10-20-28)29-22-24-15-17-27(18-16-24)30(25-11-5-2-6-12-25)26-13-7-3-8-14-26/h2-3,5-8,11-18H,1,4,9-10,19-22H2/q+1.
What are the key properties of diphenyl-[4-(3-piperidin-1-ylprop-1-en-2-yloxymethyl)phenyl]sulfanium?
diphenyl-[4-(3-piperidin-1-ylprop-1-en-2-yloxymethyl)phenyl]sulfanium has a molecular weight of 416.61 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-(3-piperidin-1-ylprop-1-en-2-yloxymethyl)phenyl]sulfanium is sourced from PubChem (CID 88575579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).