4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate

C38H25N6O13S3-3 — CID 4186805

IUPAC4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate
SMILESCOc1ccccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(NC(=O)Nc3ccc4c(O)c(/N=N/c5ccc(S(=O)(=O)[O-])c6ccccc56)c(S(=O)(=O)[O-])cc4c3)ccc2c1O
InChIInChI=1S/C38H28N6O13S3/c1-57-30-9-5-4-8-29(30)42-44-35-33(60(54,55)56)19-21-17-23(11-13-25(21)37(35)46)40-38(47)39-22-10-12-24-20(16-22)18-32(59(51,52)53)34(36(24)45)43-41-28-14-15-31(58(48,49)50)27-7-3-2-6-26(27)28/h2-19,45-46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/p-3/b43-41+,44-42+
InChIKeyVJTOUMLYKLAGLU-CHQNLTHESA-K
MW869.85 g/mol
LogP7.75
Rot. Bonds10

About 4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate

4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate (PubChem CID 4186805) has the molecular formula C38H25N6O13S3-3 and a molecular weight of 869.85 g/mol. Its IUPAC name is 4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Name4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate
PubChem CID4186805
Molecular FormulaC38H25N6O13S3-3
Molecular Weight869.85 g/mol
Exact Mass869.07
IUPAC Name4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate
SMILESCOc1ccccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(NC(=O)Nc3ccc4c(O)c(/N=N/c5ccc(S(=O)(=O)[O-])c6ccccc56)c(S(=O)(=O)[O-])cc4c3)ccc2c1O
InChIInChI=1S/C38H28N6O13S3/c1-57-30-9-5-4-8-29(30)42-44-35-33(60(54,55)56)19-21-17-23(11-13-25(21)37(35)46)40-38(47)39-22-10-12-24-20(16-22)18-32(59(51,52)53)34(36(24)45)43-41-28-14-15-31(58(48,49)50)27-7-3-2-6-26(27)28/h2-19,45-46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/p-3/b43-41+,44-42+
InChIKeyVJTOUMLYKLAGLU-CHQNLTHESA-K
XLogP7.75
TPSA311.86 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.85
LogP ≤ 57.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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'}

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Related Compounds

CID 137212525
CID 137212525
disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135755703
4-hydroxy-7-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136756806
trisodium;4-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1-sulfonate
CID 170843105
trisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate
CID 102269073
trisodium;4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(3-methoxyphenyl)diazenyl]naphthalene-2-sulfonate
CID 136661768
sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate
CID 135666463
disodium;7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-5-sulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonate
CID 165363118
7-[[4,6-bis(2-aminopropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 165363660
3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735
disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136882093
7-anilino-3-[[4-[[2,5-dimethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200907

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate?
The IUPAC name of 4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate (CID 4186805) is 4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for 4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for 4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate is COc1ccccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(NC(=O)Nc3ccc4c(O)c(/N=N/c5ccc(S(=O)(=O)[O-])c6ccccc56)c(S(=O)(=O)[O-])cc4c3)ccc2c1O.
What is the InChIKey of 4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate?
The InChIKey is VJTOUMLYKLAGLU-CHQNLTHESA-K. The full InChI is InChI=1S/C38H28N6O13S3/c1-57-30-9-5-4-8-29(30)42-44-35-33(60(54,55)56)19-21-17-23(11-13-25(21)37(35)46)40-38(47)39-22-10-12-24-20(16-22)18-32(59(51,52)53)34(36(24)45)43-41-28-14-15-31(58(48,49)50)27-7-3-2-6-26(27)28/h2-19,45-46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/p-3/b43-41+,44-42+.
What are the key properties of 4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate?
4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate has a molecular weight of 869.85 g/mol, XLogP of 7.75, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 4186805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).