benzyl-dibutyl-[2-oxo-2-[3-[[4-[[4-[2-(5-sulfoindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]anilino]ethyl]azanium

C43H49N8O9S3+ — CID 22889734

IUPACbenzyl-dibutyl-[2-oxo-2-[3-[[4-[[4-[2-(5-sulfoindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]anilino]ethyl]azanium
SMILESCCCC[N+](CCCC)(CC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(NNC(=O)n4ncc5cc(S(=O)(=O)O)ccc54)cc3)cc2)c1)Cc1ccccc1
InChIInChI=1S/C43H48N8O9S3/c1-3-5-25-51(26-6-4-2,30-32-11-8-7-9-12-32)31-42(52)45-37-13-10-14-39(28-37)62(56,57)49-36-19-21-38(22-20-36)61(54,55)48-35-17-15-34(16-18-35)46-47-43(53)50-41-24-23-40(63(58,59)60)27-33(41)29-44-50/h7-24,27-29,46,48-49H,3-6,25-26,30-31H2,1-2H3,(H2-,45,47,52,53,58,59,60)/p+1
InChIKeyTWYGIKLTLUAAPQ-UHFFFAOYSA-O
MW918.11 g/mol
LogP7.03
Rot. Bonds20

About benzyl-dibutyl-[2-oxo-2-[3-[[4-[[4-[2-(5-sulfoindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]anilino]ethyl]azanium

benzyl-dibutyl-[2-oxo-2-[3-[[4-[[4-[2-(5-sulfoindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]anilino]ethyl]azanium (PubChem CID 22889734) has the molecular formula C43H49N8O9S3+ and a molecular weight of 918.11 g/mol. Its IUPAC name is benzyl-dibutyl-[2-oxo-2-[3-[[4-[[4-[2-(5-sulfoindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]anilino]ethyl]azanium.

Molecular Properties

Compound Namebenzyl-dibutyl-[2-oxo-2-[3-[[4-[[4-[2-(5-sulfoindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]anilino]ethyl]azanium
PubChem CID22889734
Molecular FormulaC43H49N8O9S3+
Molecular Weight918.11 g/mol
Exact Mass917.28
IUPAC Namebenzyl-dibutyl-[2-oxo-2-[3-[[4-[[4-[2-(5-sulfoindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]anilino]ethyl]azanium
SMILESCCCC[N+](CCCC)(CC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(NNC(=O)n4ncc5cc(S(=O)(=O)O)ccc54)cc3)cc2)c1)Cc1ccccc1
InChIInChI=1S/C43H48N8O9S3/c1-3-5-25-51(26-6-4-2,30-32-11-8-7-9-12-32)31-42(52)45-37-13-10-14-39(28-37)62(56,57)49-36-19-21-38(22-20-36)61(54,55)48-35-17-15-34(16-18-35)46-47-43(53)50-41-24-23-40(63(58,59)60)27-33(41)29-44-50/h7-24,27-29,46,48-49H,3-6,25-26,30-31H2,1-2H3,(H2-,45,47,52,53,58,59,60)/p+1
InChIKeyTWYGIKLTLUAAPQ-UHFFFAOYSA-O
XLogP7.03
TPSA234.76 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500918.11
LogP ≤ 57.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Sodium 1-[[4-[[4-[[3-[[2-[benzyl(dibutyl)azaniumyl]acetyl]amino]phenyl]sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]indazole-5-sulfonate
CID 22889733
1-Hexyl-3-[4-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]thiourea
CID 22889752
N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-[2-(trioxidanylsulfanyl)ethyl]-2H-pyridin-1-yl]acetamide
CID 22889966
N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-(2-oxidoperoxysulfanylethyl)piperidin-1-ium-1-yl]acetamide
CID 59916327
N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-[2-(trioxidanylsulfanyl)ethyl]piperidin-1-yl]acetamide
CID 59916328

Frequently Asked Questions

What is the IUPAC name of benzyl-dibutyl-[2-oxo-2-[3-[[4-[[4-[2-(5-sulfoindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]anilino]ethyl]azanium?
The IUPAC name of benzyl-dibutyl-[2-oxo-2-[3-[[4-[[4-[2-(5-sulfoindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]anilino]ethyl]azanium (CID 22889734) is benzyl-dibutyl-[2-oxo-2-[3-[[4-[[4-[2-(5-sulfoindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]anilino]ethyl]azanium.
What is the SMILES notation for benzyl-dibutyl-[2-oxo-2-[3-[[4-[[4-[2-(5-sulfoindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]anilino]ethyl]azanium?
The canonical SMILES for benzyl-dibutyl-[2-oxo-2-[3-[[4-[[4-[2-(5-sulfoindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]anilino]ethyl]azanium is CCCC[N+](CCCC)(CC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(NNC(=O)n4ncc5cc(S(=O)(=O)O)ccc54)cc3)cc2)c1)Cc1ccccc1.
What is the InChIKey of benzyl-dibutyl-[2-oxo-2-[3-[[4-[[4-[2-(5-sulfoindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]anilino]ethyl]azanium?
The InChIKey is TWYGIKLTLUAAPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H48N8O9S3/c1-3-5-25-51(26-6-4-2,30-32-11-8-7-9-12-32)31-42(52)45-37-13-10-14-39(28-37)62(56,57)49-36-19-21-38(22-20-36)61(54,55)48-35-17-15-34(16-18-35)46-47-43(53)50-41-24-23-40(63(58,59)60)27-33(41)29-44-50/h7-24,27-29,46,48-49H,3-6,25-26,30-31H2,1-2H3,(H2-,45,47,52,53,58,59,60)/p+1.
What are the key properties of benzyl-dibutyl-[2-oxo-2-[3-[[4-[[4-[2-(5-sulfoindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]anilino]ethyl]azanium?
benzyl-dibutyl-[2-oxo-2-[3-[[4-[[4-[2-(5-sulfoindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]anilino]ethyl]azanium has a molecular weight of 918.11 g/mol, XLogP of 7.03, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dibutyl-[2-oxo-2-[3-[[4-[[4-[2-(5-sulfoindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]anilino]ethyl]azanium is sourced from PubChem (CID 22889734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).