2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid

C45H55N11O11S6 — CID 90206495

IUPAC2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid
SMILESCCN(CC)c1ccc(/N=N\c2sc3c(c2S(=O)(=O)O)CC(C)(C)CC3=O)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3sc4c(c3S(=O)(=O)O)CC(C)(C)CC4=O)nc(SCCS(=O)(=O)O)n2)c1
InChIInChI=1S/C45H55N11O11S6/c1-9-55(10-2)25-13-15-29(51-53-39-37(72(62,63)64)27-21-44(5,6)23-33(57)35(27)69-39)31(19-25)46-41-48-42(50-43(49-41)68-17-18-71(59,60)61)47-32-20-26(56(11-3)12-4)14-16-30(32)52-54-40-38(73(65,66)67)28-22-45(7,8)24-34(58)36(28)70-40/h13-16,19-20H,9-12,17-18,21-24H2,1-8H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H2,46,47,48,49,50)/b53-51-,54-52+
InChIKeyIDGXCLKXZDPJQN-PIAHHNDRSA-N
MW1118.40 g/mol
LogP10.79
Rot. Bonds20

About 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid

2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid (PubChem CID 90206495) has the molecular formula C45H55N11O11S6 and a molecular weight of 1118.40 g/mol. Its IUPAC name is 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid.

Molecular Properties

Compound Name2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid
PubChem CID90206495
Molecular FormulaC45H55N11O11S6
Molecular Weight1118.40 g/mol
Exact Mass1117.24
IUPAC Name2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid
SMILESCCN(CC)c1ccc(/N=N\c2sc3c(c2S(=O)(=O)O)CC(C)(C)CC3=O)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3sc4c(c3S(=O)(=O)O)CC(C)(C)CC4=O)nc(SCCS(=O)(=O)O)n2)c1
InChIInChI=1S/C45H55N11O11S6/c1-9-55(10-2)25-13-15-29(51-53-39-37(72(62,63)64)27-21-44(5,6)23-33(57)35(27)69-39)31(19-25)46-41-48-42(50-43(49-41)68-17-18-71(59,60)61)47-32-20-26(56(11-3)12-4)14-16-30(32)52-54-40-38(73(65,66)67)28-22-45(7,8)24-34(58)36(28)70-40/h13-16,19-20H,9-12,17-18,21-24H2,1-8H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H2,46,47,48,49,50)/b53-51-,54-52+
InChIKeyIDGXCLKXZDPJQN-PIAHHNDRSA-N
XLogP10.79
TPSA315.90 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.40
LogP ≤ 510.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid?
The IUPAC name of 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid (CID 90206495) is 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid.
What is the SMILES notation for 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid?
The canonical SMILES for 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid is CCN(CC)c1ccc(/N=N\c2sc3c(c2S(=O)(=O)O)CC(C)(C)CC3=O)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3sc4c(c3S(=O)(=O)O)CC(C)(C)CC4=O)nc(SCCS(=O)(=O)O)n2)c1.
What is the InChIKey of 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid?
The InChIKey is IDGXCLKXZDPJQN-PIAHHNDRSA-N. The full InChI is InChI=1S/C45H55N11O11S6/c1-9-55(10-2)25-13-15-29(51-53-39-37(72(62,63)64)27-21-44(5,6)23-33(57)35(27)69-39)31(19-25)46-41-48-42(50-43(49-41)68-17-18-71(59,60)61)47-32-20-26(56(11-3)12-4)14-16-30(32)52-54-40-38(73(65,66)67)28-22-45(7,8)24-34(58)36(28)70-40/h13-16,19-20H,9-12,17-18,21-24H2,1-8H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H2,46,47,48,49,50)/b53-51-,54-52+.
What are the key properties of 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid?
2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid has a molecular weight of 1118.40 g/mol, XLogP of 10.79, 20 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid is sourced from PubChem (CID 90206495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).