dibutyl-[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[(2-dibutylsulfonioacetyl)amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]sulfanium

C62H94N12O10S4+2 — CID 21301950

IUPACdibutyl-[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[(2-dibutylsulfonioacetyl)amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]sulfanium
SMILESCCCC[S+](CCCC)CC(=O)Nc1c(C)ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCCN3CCN(CCCNC(=O)C(=O)NNc4ccc(NS(=O)(=O)c5ccc(C)c(NC(=O)C[S+](CCCC)CCCC)c5C)cc4)CC3)cc2)c1C
InChIInChI=1S/C62H92N12O10S4/c1-9-13-39-85(40-14-10-2)43-55(75)65-57-45(5)19-29-53(47(57)7)87(81,82)71-51-25-21-49(22-26-51)67-69-61(79)59(77)63-31-17-33-73-35-37-74(38-36-73)34-18-32-64-60(78)62(80)70-68-50-23-27-52(28-24-50)72-88(83,84)54-30-20-46(6)58(48(54)8)66-56(76)44-86(41-15-11-3)42-16-12-4/h19-30H,9-18,31-44H2,1-8H3,(H8-2,63,64,65,66,67,68,69,70,71,72,75,76,77,78,79,80)/p+2
InChIKeyGPRPYUMMZWCNNG-UHFFFAOYSA-P
MW1295.78 g/mol
LogP7.05
Rot. Bonds36

About dibutyl-[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[(2-dibutylsulfonioacetyl)amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]sulfanium

dibutyl-[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[(2-dibutylsulfonioacetyl)amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]sulfanium (PubChem CID 21301950) has the molecular formula C62H94N12O10S4+2 and a molecular weight of 1295.78 g/mol. Its IUPAC name is dibutyl-[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[(2-dibutylsulfonioacetyl)amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]sulfanium.

Molecular Properties

Compound Namedibutyl-[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[(2-dibutylsulfonioacetyl)amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]sulfanium
PubChem CID21301950
Molecular FormulaC62H94N12O10S4+2
Molecular Weight1295.78 g/mol
Exact Mass1294.61
IUPAC Namedibutyl-[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[(2-dibutylsulfonioacetyl)amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]sulfanium
SMILESCCCC[S+](CCCC)CC(=O)Nc1c(C)ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCCN3CCN(CCCNC(=O)C(=O)NNc4ccc(NS(=O)(=O)c5ccc(C)c(NC(=O)C[S+](CCCC)CCCC)c5C)cc4)CC3)cc2)c1C
InChIInChI=1S/C62H92N12O10S4/c1-9-13-39-85(40-14-10-2)43-55(75)65-57-45(5)19-29-53(47(57)7)87(81,82)71-51-25-21-49(22-26-51)67-69-61(79)59(77)63-31-17-33-73-35-37-74(38-36-73)34-18-32-64-60(78)62(80)70-68-50-23-27-52(28-24-50)72-88(83,84)54-30-20-46(6)58(48(54)8)66-56(76)44-86(41-15-11-3)42-16-12-4/h19-30H,9-18,31-44H2,1-8H3,(H8-2,63,64,65,66,67,68,69,70,71,72,75,76,77,78,79,80)/p+2
InChIKeyGPRPYUMMZWCNNG-UHFFFAOYSA-P
XLogP7.05
TPSA297.48 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001295.78
LogP ≤ 57.05
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dibutyl-[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[(2-dibutylsulfonioacetyl)amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibutyl-[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[(2-dibutylsulfonioacetyl)amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]sulfanium?
The IUPAC name of dibutyl-[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[(2-dibutylsulfonioacetyl)amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]sulfanium (CID 21301950) is dibutyl-[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[(2-dibutylsulfonioacetyl)amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]sulfanium.
What is the SMILES notation for dibutyl-[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[(2-dibutylsulfonioacetyl)amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]sulfanium?
The canonical SMILES for dibutyl-[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[(2-dibutylsulfonioacetyl)amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]sulfanium is CCCC[S+](CCCC)CC(=O)Nc1c(C)ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCCN3CCN(CCCNC(=O)C(=O)NNc4ccc(NS(=O)(=O)c5ccc(C)c(NC(=O)C[S+](CCCC)CCCC)c5C)cc4)CC3)cc2)c1C.
What is the InChIKey of dibutyl-[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[(2-dibutylsulfonioacetyl)amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]sulfanium?
The InChIKey is GPRPYUMMZWCNNG-UHFFFAOYSA-P. The full InChI is InChI=1S/C62H92N12O10S4/c1-9-13-39-85(40-14-10-2)43-55(75)65-57-45(5)19-29-53(47(57)7)87(81,82)71-51-25-21-49(22-26-51)67-69-61(79)59(77)63-31-17-33-73-35-37-74(38-36-73)34-18-32-64-60(78)62(80)70-68-50-23-27-52(28-24-50)72-88(83,84)54-30-20-46(6)58(48(54)8)66-56(76)44-86(41-15-11-3)42-16-12-4/h19-30H,9-18,31-44H2,1-8H3,(H8-2,63,64,65,66,67,68,69,70,71,72,75,76,77,78,79,80)/p+2.
What are the key properties of dibutyl-[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[(2-dibutylsulfonioacetyl)amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]sulfanium?
dibutyl-[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[(2-dibutylsulfonioacetyl)amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]sulfanium has a molecular weight of 1295.78 g/mol, XLogP of 7.05, 36 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[(2-dibutylsulfonioacetyl)amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]sulfanium is sourced from PubChem (CID 21301950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).