2-[[4,6-bis[3-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol;3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methyl-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methylbenzenesulfonic acid;methane

C66H90N18O8S4 — CID 161163448

IUPAC2-[[4,6-bis[3-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol;3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methyl-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methylbenzenesulfonic acid;methane
SMILESC.C.CCN(CC)c1ccc(/N=N\c2cc(S(=O)(=O)O)ccc2C)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N\c3cc(S(=O)(=O)O)ccc3C)nc(SCCO)n2)c1.CCN(CC)c1cccc(Nc2nc(Nc3cccc(N(CC)CC)c3)nc(SCCO)n2)c1
InChIInChI=1S/C39H47N11O7S3.C25H35N7OS.2CH4/c1-7-49(8-2)27-13-17-31(45-47-33-23-29(59(52,53)54)15-11-25(33)5)35(21-27)40-37-42-38(44-39(43-37)58-20-19-51)41-36-22-28(50(9-3)10-4)14-18-32(36)46-48-34-24-30(60(55,56)57)16-12-26(34)6;1-5-31(6-2)21-13-9-11-19(17-21)26-23-28-24(30-25(29-23)34-16-15-33)27-20-12-10-14-22(18-20)32(7-3)8-4;;/h11-18,21-24,51H,7-10,19-20H2,1-6H3,(H,52,53,54)(H,55,56,57)(H2,40,41,42,43,44);9-14,17-18,33H,5-8,15-16H2,1-4H3,(H2,26,27,28,29,30);2*1H4/b47-45-,48-46-;;;
InChIKeyUQFKSNRNKAFLMP-JWHCDIDOSA-N
MW1391.83 g/mol
LogP15.48
Rot. Bonds32

About 2-[[4,6-bis[3-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol;3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methyl-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methylbenzenesulfonic acid;methane

2-[[4,6-bis[3-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol;3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methyl-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methylbenzenesulfonic acid;methane (PubChem CID 161163448) has the molecular formula C66H90N18O8S4 and a molecular weight of 1391.83 g/mol. Its IUPAC name is 2-[[4,6-bis[3-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol;3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methyl-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methylbenzenesulfonic acid;methane.

Molecular Properties

Compound Name2-[[4,6-bis[3-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol;3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methyl-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methylbenzenesulfonic acid;methane
PubChem CID161163448
Molecular FormulaC66H90N18O8S4
Molecular Weight1391.83 g/mol
Exact Mass1390.61
IUPAC Name2-[[4,6-bis[3-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol;3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methyl-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methylbenzenesulfonic acid;methane
SMILESC.C.CCN(CC)c1ccc(/N=N\c2cc(S(=O)(=O)O)ccc2C)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N\c3cc(S(=O)(=O)O)ccc3C)nc(SCCO)n2)c1.CCN(CC)c1cccc(Nc2nc(Nc3cccc(N(CC)CC)c3)nc(SCCO)n2)c1
InChIInChI=1S/C39H47N11O7S3.C25H35N7OS.2CH4/c1-7-49(8-2)27-13-17-31(45-47-33-23-29(59(52,53)54)15-11-25(33)5)35(21-27)40-37-42-38(44-39(43-37)58-20-19-51)41-36-22-28(50(9-3)10-4)14-18-32(36)46-48-34-24-30(60(55,56)57)16-12-26(34)6;1-5-31(6-2)21-13-9-11-19(17-21)26-23-28-24(30-25(29-23)34-16-15-33)27-20-12-10-14-22(18-20)32(7-3)8-4;;/h11-18,21-24,51H,7-10,19-20H2,1-6H3,(H,52,53,54)(H,55,56,57)(H2,40,41,42,43,44);9-14,17-18,33H,5-8,15-16H2,1-4H3,(H2,26,27,28,29,30);2*1H4/b47-45-,48-46-;;;
InChIKeyUQFKSNRNKAFLMP-JWHCDIDOSA-N
XLogP15.48
TPSA337.06 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds32
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001391.83
LogP ≤ 515.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

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-[[4,6-bis[3-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol;3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methyl-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methylbenzenesulfonic acid;methane with MolForge

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Related Compounds

3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methoxybenzenesulfonic acid
CID 118492693
2-[4-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 118492967
3-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
CID 123441218
6-chloro-2-[[2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,3-benzothiazole-4-sulfonic acid
CID 118489921
5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methyl-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-1,2-thiazol-3-yl]-2-methylbenzenesulfonic acid
CID 118492829
2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid
CID 118489915
2-[[(2E)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
CID 118490088
4-chloro-3-[[2-[[4-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid
CID 90206489
2-[[4,6-bis[2-[(4-chlorothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide)
CID 159086978
4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
CID 123516927
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
3-[[2-[[4-benzylsulfanyl-6-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid
CID 90226493

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[3-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol;3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methyl-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methylbenzenesulfonic acid;methane?
The IUPAC name of 2-[[4,6-bis[3-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol;3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methyl-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methylbenzenesulfonic acid;methane (CID 161163448) is 2-[[4,6-bis[3-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol;3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methyl-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methylbenzenesulfonic acid;methane.
What is the SMILES notation for 2-[[4,6-bis[3-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol;3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methyl-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methylbenzenesulfonic acid;methane?
The canonical SMILES for 2-[[4,6-bis[3-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol;3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methyl-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methylbenzenesulfonic acid;methane is C.C.CCN(CC)c1ccc(/N=N\c2cc(S(=O)(=O)O)ccc2C)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N\c3cc(S(=O)(=O)O)ccc3C)nc(SCCO)n2)c1.CCN(CC)c1cccc(Nc2nc(Nc3cccc(N(CC)CC)c3)nc(SCCO)n2)c1.
What is the InChIKey of 2-[[4,6-bis[3-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol;3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methyl-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methylbenzenesulfonic acid;methane?
The InChIKey is UQFKSNRNKAFLMP-JWHCDIDOSA-N. The full InChI is InChI=1S/C39H47N11O7S3.C25H35N7OS.2CH4/c1-7-49(8-2)27-13-17-31(45-47-33-23-29(59(52,53)54)15-11-25(33)5)35(21-27)40-37-42-38(44-39(43-37)58-20-19-51)41-36-22-28(50(9-3)10-4)14-18-32(36)46-48-34-24-30(60(55,56)57)16-12-26(34)6;1-5-31(6-2)21-13-9-11-19(17-21)26-23-28-24(30-25(29-23)34-16-15-33)27-20-12-10-14-22(18-20)32(7-3)8-4;;/h11-18,21-24,51H,7-10,19-20H2,1-6H3,(H,52,53,54)(H,55,56,57)(H2,40,41,42,43,44);9-14,17-18,33H,5-8,15-16H2,1-4H3,(H2,26,27,28,29,30);2*1H4/b47-45-,48-46-;;;.
What are the key properties of 2-[[4,6-bis[3-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol;3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methyl-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methylbenzenesulfonic acid;methane?
2-[[4,6-bis[3-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol;3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methyl-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methylbenzenesulfonic acid;methane has a molecular weight of 1391.83 g/mol, XLogP of 15.48, 32 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis[3-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol;3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methyl-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methylbenzenesulfonic acid;methane is sourced from PubChem (CID 161163448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).