4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[3-[3-[3-(3-methylbutoxy)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid

C39H45N5O11S3 — CID 139544087

IUPAC4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[3-[3-[3-(3-methylbutoxy)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
SMILESCc1cc(-c2ccc(NC(=O)CCN3C(=O)CC(SCCCOCCC(C)C)C3=O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChIInChI=1S/C39H45N5O11S3/c1-22(2)13-16-55-15-5-17-56-31-20-35(46)44(39(31)48)14-12-34(45)41-28-9-6-25(18-23(28)3)26-7-10-29(24(4)19-26)42-43-30-11-8-27-32(57(49,50)51)21-33(58(52,53)54)37(40)36(27)38(30)47/h6-11,18-19,21-22,31,47H,5,12-17,20,40H2,1-4H3,(H,41,45)(H,49,50,51)(H,52,53,54)/b43-42+
InChIKeyMDUYVRMUIIOPEX-HBSCQBRPSA-N
MW856.01 g/mol
LogP6.96
Rot. Bonds17

About 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[3-[3-[3-(3-methylbutoxy)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid

4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[3-[3-[3-(3-methylbutoxy)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid (PubChem CID 139544087) has the molecular formula C39H45N5O11S3 and a molecular weight of 856.01 g/mol. Its IUPAC name is 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[3-[3-[3-(3-methylbutoxy)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[3-[3-[3-(3-methylbutoxy)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
PubChem CID139544087
Molecular FormulaC39H45N5O11S3
Molecular Weight856.01 g/mol
Exact Mass855.23
IUPAC Name4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[3-[3-[3-(3-methylbutoxy)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
SMILESCc1cc(-c2ccc(NC(=O)CCN3C(=O)CC(SCCCOCCC(C)C)C3=O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChIInChI=1S/C39H45N5O11S3/c1-22(2)13-16-55-15-5-17-56-31-20-35(46)44(39(31)48)14-12-34(45)41-28-9-6-25(18-23(28)3)26-7-10-29(24(4)19-26)42-43-30-11-8-27-32(57(49,50)51)21-33(58(52,53)54)37(40)36(27)38(30)47/h6-11,18-19,21-22,31,47H,5,12-17,20,40H2,1-4H3,(H,41,45)(H,49,50,51)(H,52,53,54)/b43-42+
InChIKeyMDUYVRMUIIOPEX-HBSCQBRPSA-N
XLogP6.96
TPSA255.42 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.01
LogP ≤ 56.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[3-[3-[3-(3-methylbutoxy)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid?
The IUPAC name of 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[3-[3-[3-(3-methylbutoxy)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid (CID 139544087) is 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[3-[3-[3-(3-methylbutoxy)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[3-[3-[3-(3-methylbutoxy)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid?
The canonical SMILES for 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[3-[3-[3-(3-methylbutoxy)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid is Cc1cc(-c2ccc(NC(=O)CCN3C(=O)CC(SCCCOCCC(C)C)C3=O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O.
What is the InChIKey of 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[3-[3-[3-(3-methylbutoxy)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid?
The InChIKey is MDUYVRMUIIOPEX-HBSCQBRPSA-N. The full InChI is InChI=1S/C39H45N5O11S3/c1-22(2)13-16-55-15-5-17-56-31-20-35(46)44(39(31)48)14-12-34(45)41-28-9-6-25(18-23(28)3)26-7-10-29(24(4)19-26)42-43-30-11-8-27-32(57(49,50)51)21-33(58(52,53)54)37(40)36(27)38(30)47/h6-11,18-19,21-22,31,47H,5,12-17,20,40H2,1-4H3,(H,41,45)(H,49,50,51)(H,52,53,54)/b43-42+.
What are the key properties of 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[3-[3-[3-(3-methylbutoxy)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid?
4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[3-[3-[3-(3-methylbutoxy)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid has a molecular weight of 856.01 g/mol, XLogP of 6.96, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[3-[3-[3-(3-methylbutoxy)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 139544087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).