sodium 1-[[4-[[4-[[3-[[2-[benzyl(dibutyl)azaniumyl]acetyl]amino]phenyl]sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]indazole-5-sulfonate

C43H48N8NaO9S3+ — CID 22889733

IUPACsodium 1-[[4-[[4-[[3-[[2-[benzyl(dibutyl)azaniumyl]acetyl]amino]phenyl]sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]indazole-5-sulfonate
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.[Na+]
InChIInChI=1S/C43H48N8O9S3.Na/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);/q;+1
InChIKeyGRPGFFTYCKLLMC-UHFFFAOYSA-N
MW940.10 g/mol
LogP3.69
Rot. Bonds20

About sodium 1-[[4-[[4-[[3-[[2-[benzyl(dibutyl)azaniumyl]acetyl]amino]phenyl]sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]indazole-5-sulfonate

sodium 1-[[4-[[4-[[3-[[2-[benzyl(dibutyl)azaniumyl]acetyl]amino]phenyl]sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]indazole-5-sulfonate (PubChem CID 22889733) has the molecular formula C43H48N8NaO9S3+ and a molecular weight of 940.10 g/mol. Its IUPAC name is sodium 1-[[4-[[4-[[3-[[2-[benzyl(dibutyl)azaniumyl]acetyl]amino]phenyl]sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]indazole-5-sulfonate.

Molecular Properties

Compound Namesodium 1-[[4-[[4-[[3-[[2-[benzyl(dibutyl)azaniumyl]acetyl]amino]phenyl]sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]indazole-5-sulfonate
PubChem CID22889733
Molecular FormulaC43H48N8NaO9S3+
Molecular Weight940.10 g/mol
Exact Mass939.26
IUPAC Namesodium 1-[[4-[[4-[[3-[[2-[benzyl(dibutyl)azaniumyl]acetyl]amino]phenyl]sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]indazole-5-sulfonate
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.[Na+]
InChIInChI=1S/C43H48N8O9S3.Na/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);/q;+1
InChIKeyGRPGFFTYCKLLMC-UHFFFAOYSA-N
XLogP3.69
TPSA237.59 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.10
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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'}

Analyze sodium 1-[[4-[[4-[[3-[[2-[benzyl(dibutyl)azaniumyl]acetyl]amino]phenyl]sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]indazole-5-sulfonate with MolForge

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Related Compounds

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
Benzyl-dibutyl-[2-oxo-2-[3-[[4-[[4-[2-(5-sulfoindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]anilino]ethyl]azanium
CID 22889734
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 sodium 1-[[4-[[4-[[3-[[2-[benzyl(dibutyl)azaniumyl]acetyl]amino]phenyl]sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]indazole-5-sulfonate?
The IUPAC name of sodium 1-[[4-[[4-[[3-[[2-[benzyl(dibutyl)azaniumyl]acetyl]amino]phenyl]sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]indazole-5-sulfonate (CID 22889733) is sodium 1-[[4-[[4-[[3-[[2-[benzyl(dibutyl)azaniumyl]acetyl]amino]phenyl]sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]indazole-5-sulfonate.
What is the SMILES notation for sodium 1-[[4-[[4-[[3-[[2-[benzyl(dibutyl)azaniumyl]acetyl]amino]phenyl]sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]indazole-5-sulfonate?
The canonical SMILES for sodium 1-[[4-[[4-[[3-[[2-[benzyl(dibutyl)azaniumyl]acetyl]amino]phenyl]sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]indazole-5-sulfonate 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.[Na+].
What is the InChIKey of sodium 1-[[4-[[4-[[3-[[2-[benzyl(dibutyl)azaniumyl]acetyl]amino]phenyl]sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]indazole-5-sulfonate?
The InChIKey is GRPGFFTYCKLLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N8O9S3.Na/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);/q;+1.
What are the key properties of sodium 1-[[4-[[4-[[3-[[2-[benzyl(dibutyl)azaniumyl]acetyl]amino]phenyl]sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]indazole-5-sulfonate?
sodium 1-[[4-[[4-[[3-[[2-[benzyl(dibutyl)azaniumyl]acetyl]amino]phenyl]sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]indazole-5-sulfonate has a molecular weight of 940.10 g/mol, XLogP of 3.69, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[[4-[[4-[[3-[[2-[benzyl(dibutyl)azaniumyl]acetyl]amino]phenyl]sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]indazole-5-sulfonate is sourced from PubChem (CID 22889733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).