1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;1-methyl-4-piperidin-1-ylpiperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide

C82H108BrN6OS3+3 — CID 165061509

IUPAC1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;1-methyl-4-piperidin-1-ylpiperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide
SMILESCN1CCC(N2CCCCC2)CC1.CN1CCC([N+](C)(C)C)CC1.COc1ccc(N2CCCCC2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cn1cc([S+]2CCCC2)c2ccccc21.[Br-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17S.C18H15S.C13H16NS.C12H17NO.C11H22N2.C9H21N2.BrH/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;1-12-9-5-11(6-10-12)13-7-3-2-4-8-13;1-10-7-5-9(6-8-10)11(2,3)4;/h2-15H,1H3;1-15H;2-3,6-7,10H,4-5,8-9H2,1H3;5-8H,2-4,9-10H2,1H3;11H,2-10H2,1H3;9H,5-8H2,1-4H3;1H/q3*+1;;;+1;/p-1
InChIKeyMEBLMNLJPCPYPW-UHFFFAOYSA-M
MW1369.91 g/mol
LogP14.86
Rot. Bonds11

About 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;1-methyl-4-piperidin-1-ylpiperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide

1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;1-methyl-4-piperidin-1-ylpiperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide (PubChem CID 165061509) has the molecular formula C82H108BrN6OS3+3 and a molecular weight of 1369.91 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;1-methyl-4-piperidin-1-ylpiperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;1-methyl-4-piperidin-1-ylpiperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide
PubChem CID165061509
Molecular FormulaC82H108BrN6OS3+3
Molecular Weight1369.91 g/mol
Exact Mass1367.69
IUPAC Name1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;1-methyl-4-piperidin-1-ylpiperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide
SMILESCN1CCC(N2CCCCC2)CC1.CN1CCC([N+](C)(C)C)CC1.COc1ccc(N2CCCCC2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cn1cc([S+]2CCCC2)c2ccccc21.[Br-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17S.C18H15S.C13H16NS.C12H17NO.C11H22N2.C9H21N2.BrH/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;1-12-9-5-11(6-10-12)13-7-3-2-4-8-13;1-10-7-5-9(6-8-10)11(2,3)4;/h2-15H,1H3;1-15H;2-3,6-7,10H,4-5,8-9H2,1H3;5-8H,2-4,9-10H2,1H3;11H,2-10H2,1H3;9H,5-8H2,1-4H3;1H/q3*+1;;;+1;/p-1
InChIKeyMEBLMNLJPCPYPW-UHFFFAOYSA-M
XLogP14.86
TPSA27.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001369.91
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;1-methyl-4-piperidin-1-ylpiperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;1-methyl-4-piperidin-1-ylpiperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide?
The IUPAC name of 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;1-methyl-4-piperidin-1-ylpiperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide (CID 165061509) is 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;1-methyl-4-piperidin-1-ylpiperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide.
What is the SMILES notation for 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;1-methyl-4-piperidin-1-ylpiperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide?
The canonical SMILES for 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;1-methyl-4-piperidin-1-ylpiperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide is CN1CCC(N2CCCCC2)CC1.CN1CCC([N+](C)(C)C)CC1.COc1ccc(N2CCCCC2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cn1cc([S+]2CCCC2)c2ccccc21.[Br-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;1-methyl-4-piperidin-1-ylpiperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide?
The InChIKey is MEBLMNLJPCPYPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17S.C18H15S.C13H16NS.C12H17NO.C11H22N2.C9H21N2.BrH/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;1-12-9-5-11(6-10-12)13-7-3-2-4-8-13;1-10-7-5-9(6-8-10)11(2,3)4;/h2-15H,1H3;1-15H;2-3,6-7,10H,4-5,8-9H2,1H3;5-8H,2-4,9-10H2,1H3;11H,2-10H2,1H3;9H,5-8H2,1-4H3;1H/q3*+1;;;+1;/p-1.
What are the key properties of 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;1-methyl-4-piperidin-1-ylpiperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide?
1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;1-methyl-4-piperidin-1-ylpiperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide has a molecular weight of 1369.91 g/mol, XLogP of 14.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)piperidine;(4-methylphenyl)-diphenylsulfanium;1-methyl-4-piperidin-1-ylpiperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide is sourced from PubChem (CID 165061509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).