4-[[2-[[2-[[2-cyclohexylsulfanyl-8-[5-(diethylamino)-4-methoxy-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-5-methyl-5,6-dihydro-1,3-diazocin-4-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid

C72H87N16O12S5+ — CID 123644489

IUPAC4-[[2-[[2-[[2-cyclohexylsulfanyl-8-[5-(diethylamino)-4-methoxy-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-5-methyl-5,6-dihydro-1,3-diazocin-4-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid
SMILESCCN(CC)c1cc(NC2=CCC(C)C(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3nc4c(s3)C=C(C(=O)Nc3ccc(S(=O)(=O)O)cc3)C(=O)[N+]43CCCCC3)=NC(SC3CCCCC3)=N2)c(/N=N\c2nc(N3CCCCC3)c(C=C(C(C)=O)C(=O)Nc3ccc(S(=O)(=O)O)cc3)s2)cc1OC
InChIInChI=1S/C72H86N16O12S5/c1-9-85(10-2)57-40-53(55(42-59(57)99-7)81-83-71-79-65(87-34-18-14-19-35-87)61(102-71)38-51(45(6)89)67(90)73-46-25-29-49(30-26-46)104(93,94)95)75-63-33-24-44(5)64(78-70(77-63)101-48-22-16-13-17-23-48)76-54-41-58(86(11-3)12-4)60(100-8)43-56(54)82-84-72-80-66-62(103-72)39-52(69(92)88(66)36-20-15-21-37-88)68(91)74-47-27-31-50(32-28-47)105(96,97)98/h25-33,38-44,48H,9-24,34-37H2,1-8H3,(H5-,73,74,75,76,77,78,79,80,83,84,89,90,91,92,93,94,95,96,97,98)/p+1
InChIKeyFMHJQOWNAGLSJO-UHFFFAOYSA-O
MW1528.92 g/mol
LogP15.51
Rot. Bonds25

About 4-[[2-[[2-[[2-cyclohexylsulfanyl-8-[5-(diethylamino)-4-methoxy-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-5-methyl-5,6-dihydro-1,3-diazocin-4-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid

4-[[2-[[2-[[2-cyclohexylsulfanyl-8-[5-(diethylamino)-4-methoxy-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-5-methyl-5,6-dihydro-1,3-diazocin-4-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid (PubChem CID 123644489) has the molecular formula C72H87N16O12S5+ and a molecular weight of 1528.92 g/mol. Its IUPAC name is 4-[[2-[[2-[[2-cyclohexylsulfanyl-8-[5-(diethylamino)-4-methoxy-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-5-methyl-5,6-dihydro-1,3-diazocin-4-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[2-[[2-[[2-cyclohexylsulfanyl-8-[5-(diethylamino)-4-methoxy-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-5-methyl-5,6-dihydro-1,3-diazocin-4-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid
PubChem CID123644489
Molecular FormulaC72H87N16O12S5+
Molecular Weight1528.92 g/mol
Exact Mass1527.53
IUPAC Name4-[[2-[[2-[[2-cyclohexylsulfanyl-8-[5-(diethylamino)-4-methoxy-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-5-methyl-5,6-dihydro-1,3-diazocin-4-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid
SMILESCCN(CC)c1cc(NC2=CCC(C)C(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3nc4c(s3)C=C(C(=O)Nc3ccc(S(=O)(=O)O)cc3)C(=O)[N+]43CCCCC3)=NC(SC3CCCCC3)=N2)c(/N=N\c2nc(N3CCCCC3)c(C=C(C(C)=O)C(=O)Nc3ccc(S(=O)(=O)O)cc3)s2)cc1OC
InChIInChI=1S/C72H86N16O12S5/c1-9-85(10-2)57-40-53(55(42-59(57)99-7)81-83-71-79-65(87-34-18-14-19-35-87)61(102-71)38-51(45(6)89)67(90)73-46-25-29-49(30-26-46)104(93,94)95)75-63-33-24-44(5)64(78-70(77-63)101-48-22-16-13-17-23-48)76-54-41-58(86(11-3)12-4)60(100-8)43-56(54)82-84-72-80-66-62(103-72)39-52(69(92)88(66)36-20-15-21-37-88)68(91)74-47-27-31-50(32-28-47)105(96,97)98/h25-33,38-44,48H,9-24,34-37H2,1-8H3,(H5-,73,74,75,76,77,78,79,80,83,84,89,90,91,92,93,94,95,96,97,98)/p+1
InChIKeyFMHJQOWNAGLSJO-UHFFFAOYSA-O
XLogP15.51
TPSA353.26 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001528.92
LogP ≤ 515.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-[[2-[[2-[[2-cyclohexylsulfanyl-8-[5-(diethylamino)-4-methoxy-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-5-methyl-5,6-dihydro-1,3-diazocin-4-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[[2-cyclohexylsulfanyl-8-[5-(diethylamino)-4-methoxy-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-5-methyl-5,6-dihydro-1,3-diazocin-4-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[2-[[2-[[2-cyclohexylsulfanyl-8-[5-(diethylamino)-4-methoxy-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-5-methyl-5,6-dihydro-1,3-diazocin-4-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid (CID 123644489) is 4-[[2-[[2-[[2-cyclohexylsulfanyl-8-[5-(diethylamino)-4-methoxy-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-5-methyl-5,6-dihydro-1,3-diazocin-4-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[2-[[2-[[2-cyclohexylsulfanyl-8-[5-(diethylamino)-4-methoxy-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-5-methyl-5,6-dihydro-1,3-diazocin-4-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[2-[[2-[[2-cyclohexylsulfanyl-8-[5-(diethylamino)-4-methoxy-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-5-methyl-5,6-dihydro-1,3-diazocin-4-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid is CCN(CC)c1cc(NC2=CCC(C)C(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3nc4c(s3)C=C(C(=O)Nc3ccc(S(=O)(=O)O)cc3)C(=O)[N+]43CCCCC3)=NC(SC3CCCCC3)=N2)c(/N=N\c2nc(N3CCCCC3)c(C=C(C(C)=O)C(=O)Nc3ccc(S(=O)(=O)O)cc3)s2)cc1OC.
What is the InChIKey of 4-[[2-[[2-[[2-cyclohexylsulfanyl-8-[5-(diethylamino)-4-methoxy-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-5-methyl-5,6-dihydro-1,3-diazocin-4-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid?
The InChIKey is FMHJQOWNAGLSJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C72H86N16O12S5/c1-9-85(10-2)57-40-53(55(42-59(57)99-7)81-83-71-79-65(87-34-18-14-19-35-87)61(102-71)38-51(45(6)89)67(90)73-46-25-29-49(30-26-46)104(93,94)95)75-63-33-24-44(5)64(78-70(77-63)101-48-22-16-13-17-23-48)76-54-41-58(86(11-3)12-4)60(100-8)43-56(54)82-84-72-80-66-62(103-72)39-52(69(92)88(66)36-20-15-21-37-88)68(91)74-47-27-31-50(32-28-47)105(96,97)98/h25-33,38-44,48H,9-24,34-37H2,1-8H3,(H5-,73,74,75,76,77,78,79,80,83,84,89,90,91,92,93,94,95,96,97,98)/p+1.
What are the key properties of 4-[[2-[[2-[[2-cyclohexylsulfanyl-8-[5-(diethylamino)-4-methoxy-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-5-methyl-5,6-dihydro-1,3-diazocin-4-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid?
4-[[2-[[2-[[2-cyclohexylsulfanyl-8-[5-(diethylamino)-4-methoxy-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-5-methyl-5,6-dihydro-1,3-diazocin-4-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid has a molecular weight of 1528.92 g/mol, XLogP of 15.51, 25 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-[[2-cyclohexylsulfanyl-8-[5-(diethylamino)-4-methoxy-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-5-methyl-5,6-dihydro-1,3-diazocin-4-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid is sourced from PubChem (CID 123644489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).