1-[1-cyclohexyl-3-[3-cyclohexyl-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]sulfanylpropan-2-yl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride

C58H69ClN2S — CID 70024522

IUPAC1-[1-cyclohexyl-3-[3-cyclohexyl-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]sulfanylpropan-2-yl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride
SMILESC1=Cc2ccccc2C(=C2CCN(C(CSCC(CC3CCCCC3)N3CCC(=C4c5ccccc5C=Cc5ccccc54)CC3)CC3CCCCC3)CC2)c2ccccc21.Cl
InChIInChI=1S/C58H68N2S.ClH/c1-3-15-43(16-4-1)39-51(59-35-31-49(32-36-59)57-53-23-11-7-19-45(53)27-28-46-20-8-12-24-54(46)57)41-61-42-52(40-44-17-5-2-6-18-44)60-37-33-50(34-38-60)58-55-25-13-9-21-47(55)29-30-48-22-10-14-26-56(48)58;/h7-14,19-30,43-44,51-52H,1-6,15-18,31-42H2;1H
InChIKeyOEKYYTWTCRFIER-UHFFFAOYSA-N
MW861.72 g/mol
LogP14.98
Rot. Bonds10

About 1-[1-cyclohexyl-3-[3-cyclohexyl-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]sulfanylpropan-2-yl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride

1-[1-cyclohexyl-3-[3-cyclohexyl-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]sulfanylpropan-2-yl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride (PubChem CID 70024522) has the molecular formula C58H69ClN2S and a molecular weight of 861.72 g/mol. Its IUPAC name is 1-[1-cyclohexyl-3-[3-cyclohexyl-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]sulfanylpropan-2-yl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride.

Molecular Properties

Compound Name1-[1-cyclohexyl-3-[3-cyclohexyl-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]sulfanylpropan-2-yl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride
PubChem CID70024522
Molecular FormulaC58H69ClN2S
Molecular Weight861.72 g/mol
Exact Mass860.49
IUPAC Name1-[1-cyclohexyl-3-[3-cyclohexyl-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]sulfanylpropan-2-yl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride
SMILESC1=Cc2ccccc2C(=C2CCN(C(CSCC(CC3CCCCC3)N3CCC(=C4c5ccccc5C=Cc5ccccc54)CC3)CC3CCCCC3)CC2)c2ccccc21.Cl
InChIInChI=1S/C58H68N2S.ClH/c1-3-15-43(16-4-1)39-51(59-35-31-49(32-36-59)57-53-23-11-7-19-45(53)27-28-46-20-8-12-24-54(46)57)41-61-42-52(40-44-17-5-2-6-18-44)60-37-33-50(34-38-60)58-55-25-13-9-21-47(55)29-30-48-22-10-14-26-56(48)58;/h7-14,19-30,43-44,51-52H,1-6,15-18,31-42H2;1H
InChIKeyOEKYYTWTCRFIER-UHFFFAOYSA-N
XLogP14.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.72
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[1-cyclohexyl-3-[3-cyclohexyl-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]sulfanylpropan-2-yl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclohexyl-3-[3-cyclohexyl-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]sulfanylpropan-2-yl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride?
The IUPAC name of 1-[1-cyclohexyl-3-[3-cyclohexyl-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]sulfanylpropan-2-yl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride (CID 70024522) is 1-[1-cyclohexyl-3-[3-cyclohexyl-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]sulfanylpropan-2-yl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride.
What is the SMILES notation for 1-[1-cyclohexyl-3-[3-cyclohexyl-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]sulfanylpropan-2-yl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride?
The canonical SMILES for 1-[1-cyclohexyl-3-[3-cyclohexyl-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]sulfanylpropan-2-yl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride is C1=Cc2ccccc2C(=C2CCN(C(CSCC(CC3CCCCC3)N3CCC(=C4c5ccccc5C=Cc5ccccc54)CC3)CC3CCCCC3)CC2)c2ccccc21.Cl.
What is the InChIKey of 1-[1-cyclohexyl-3-[3-cyclohexyl-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]sulfanylpropan-2-yl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride?
The InChIKey is OEKYYTWTCRFIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68N2S.ClH/c1-3-15-43(16-4-1)39-51(59-35-31-49(32-36-59)57-53-23-11-7-19-45(53)27-28-46-20-8-12-24-54(46)57)41-61-42-52(40-44-17-5-2-6-18-44)60-37-33-50(34-38-60)58-55-25-13-9-21-47(55)29-30-48-22-10-14-26-56(48)58;/h7-14,19-30,43-44,51-52H,1-6,15-18,31-42H2;1H.
What are the key properties of 1-[1-cyclohexyl-3-[3-cyclohexyl-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]sulfanylpropan-2-yl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride?
1-[1-cyclohexyl-3-[3-cyclohexyl-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]sulfanylpropan-2-yl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride has a molecular weight of 861.72 g/mol, XLogP of 14.98, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyclohexyl-3-[3-cyclohexyl-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]sulfanylpropan-2-yl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride is sourced from PubChem (CID 70024522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).