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

C49H61N11O8S5 — CID 90206577

IUPAC2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)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(SC3CCCCC3)n2)c1
InChIInChI=1S/C49H61N11O8S5/c1-9-59(10-2)28-18-20-33(55-57-43-41(72(63,64)65)31-24-48(5,6)26-37(61)39(31)70-43)35(22-28)50-45-52-46(54-47(53-45)69-30-16-14-13-15-17-30)51-36-23-29(60(11-3)12-4)19-21-34(36)56-58-44-42(73(66,67)68)32-25-49(7,8)27-38(62)40(32)71-44/h18-23,30H,9-17,24-27H2,1-8H3,(H,63,64,65)(H,66,67,68)(H2,50,51,52,53,54)/b57-55+,58-56+
InChIKeyCAEQXOFSTNRDHD-NCCSDIRBSA-N
MW1092.43 g/mol
LogP13.23
Rot. Bonds18

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

2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid (PubChem CID 90206577) has the molecular formula C49H61N11O8S5 and a molecular weight of 1092.43 g/mol. Its IUPAC name is 2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid.

Molecular Properties

Compound Name2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid
PubChem CID90206577
Molecular FormulaC49H61N11O8S5
Molecular Weight1092.43 g/mol
Exact Mass1091.33
IUPAC Name2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)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(SC3CCCCC3)n2)c1
InChIInChI=1S/C49H61N11O8S5/c1-9-59(10-2)28-18-20-33(55-57-43-41(72(63,64)65)31-24-48(5,6)26-37(61)39(31)70-43)35(22-28)50-45-52-46(54-47(53-45)69-30-16-14-13-15-17-30)51-36-23-29(60(11-3)12-4)19-21-34(36)56-58-44-42(73(66,67)68)32-25-49(7,8)27-38(62)40(32)71-44/h18-23,30H,9-17,24-27H2,1-8H3,(H,63,64,65)(H,66,67,68)(H2,50,51,52,53,54)/b57-55+,58-56+
InChIKeyCAEQXOFSTNRDHD-NCCSDIRBSA-N
XLogP13.23
TPSA261.53 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.43
LogP ≤ 513.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid?
The IUPAC name of 2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid (CID 90206577) is 2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid.
What is the SMILES notation for 2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid?
The canonical SMILES for 2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)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(SC3CCCCC3)n2)c1.
What is the InChIKey of 2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid?
The InChIKey is CAEQXOFSTNRDHD-NCCSDIRBSA-N. The full InChI is InChI=1S/C49H61N11O8S5/c1-9-59(10-2)28-18-20-33(55-57-43-41(72(63,64)65)31-24-48(5,6)26-37(61)39(31)70-43)35(22-28)50-45-52-46(54-47(53-45)69-30-16-14-13-15-17-30)51-36-23-29(60(11-3)12-4)19-21-34(36)56-58-44-42(73(66,67)68)32-25-49(7,8)27-38(62)40(32)71-44/h18-23,30H,9-17,24-27H2,1-8H3,(H,63,64,65)(H,66,67,68)(H2,50,51,52,53,54)/b57-55+,58-56+.
What are the key properties of 2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid?
2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid has a molecular weight of 1092.43 g/mol, XLogP of 13.23, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid is sourced from PubChem (CID 90206577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).