4-[[3-(carbamoylamino)-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid

C34H36N8O19S4 — CID 155009128

IUPAC4-[[3-(carbamoylamino)-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
SMILESCOc1cc(S(=O)(=O)CCOS(=O)(=O)O)c(C)cc1/N=N/c1ccc(/N=N/c2c(O)cc(C(=O)O)c(/N=N/c3cc(C)c(S(=O)(=O)CCOS(=O)(=O)O)cc3OC)c2O)cc1NC(N)=O
InChIInChI=1S/C34H36N8O19S4/c1-17-11-23(26(58-3)15-28(17)62(48,49)9-7-60-64(52,53)54)39-38-21-6-5-19(13-22(21)36-34(35)47)37-42-31-25(43)14-20(33(45)46)30(32(31)44)41-40-24-12-18(2)29(16-27(24)59-4)63(50,51)10-8-61-65(55,56)57/h5-6,11-16,43-44H,7-10H2,1-4H3,(H,45,46)(H3,35,36,47)(H,52,53,54)(H,55,56,57)/b39-38+,41-40+,42-37+
InChIKeyAIKKTRBAGLFBIR-CBFUZGCISA-N
MW988.97 g/mol
LogP5.35
Rot. Bonds20

About 4-[[3-(carbamoylamino)-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid

4-[[3-(carbamoylamino)-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid (PubChem CID 155009128) has the molecular formula C34H36N8O19S4 and a molecular weight of 988.97 g/mol. Its IUPAC name is 4-[[3-(carbamoylamino)-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(carbamoylamino)-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
PubChem CID155009128
Molecular FormulaC34H36N8O19S4
Molecular Weight988.97 g/mol
Exact Mass988.10
IUPAC Name4-[[3-(carbamoylamino)-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
SMILESCOc1cc(S(=O)(=O)CCOS(=O)(=O)O)c(C)cc1/N=N/c1ccc(/N=N/c2c(O)cc(C(=O)O)c(/N=N/c3cc(C)c(S(=O)(=O)CCOS(=O)(=O)O)cc3OC)c2O)cc1NC(N)=O
InChIInChI=1S/C34H36N8O19S4/c1-17-11-23(26(58-3)15-28(17)62(48,49)9-7-60-64(52,53)54)39-38-21-6-5-19(13-22(21)36-34(35)47)37-42-31-25(43)14-20(33(45)46)30(32(31)44)41-40-24-12-18(2)29(16-27(24)59-4)63(50,51)10-8-61-65(55,56)57/h5-6,11-16,43-44H,7-10H2,1-4H3,(H,45,46)(H3,35,36,47)(H,52,53,54)(H,55,56,57)/b39-38+,41-40+,42-37+
InChIKeyAIKKTRBAGLFBIR-CBFUZGCISA-N
XLogP5.35
TPSA420.98 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500988.97
LogP ≤ 55.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

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 4-[[3-(carbamoylamino)-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid with MolForge

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Related Compounds

2-[[3-acetamido-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 155009166
4-[[3-acetamido-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 155009121
4-[[3-(carbamoylamino)-4-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]benzoic acid
CID 154602872
3,5-dihydroxy-2-[[3-(methanimidoyloxyamino)-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid;methane;sulfur trioxide
CID 158120947
3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]-4-[[7-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzoic acid
CID 154602860
3,5-dihydroxy-2-[[6-hydroxy-4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 154602873
7-amino-8-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxy-3-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 165364010
8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 136600445
4-acetamido-2-methyl-5-phenyldiazenylbenzenesulfonic acid;ethane;N-[2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-5-methylphenyl]acetamide;[2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-5-methylphenyl]urea;N-[2-[(2-methoxy-4-methylphenyl)diazenyl]-5-methylphenyl]acetamide;N-[2-[(2-methoxy-5-methylphenyl)diazenyl]-5-methylphenyl]acetamide;N-(4-methoxy-5-methyl-2-phenyldiazenylphenyl)acetamide;N-(5-methyl-2-phenyldiazenylphenyl)acetamide;bis((5-methyl-2-phenyldiazenylphenyl)urea);(4-methylphenyl)-phenyldiazene
CID 157197456
[2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-5-methylphenyl]urea
CID 157197459
4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135565312
7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 144979868

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(carbamoylamino)-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?
The IUPAC name of 4-[[3-(carbamoylamino)-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid (CID 155009128) is 4-[[3-(carbamoylamino)-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[3-(carbamoylamino)-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[3-(carbamoylamino)-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid is COc1cc(S(=O)(=O)CCOS(=O)(=O)O)c(C)cc1/N=N/c1ccc(/N=N/c2c(O)cc(C(=O)O)c(/N=N/c3cc(C)c(S(=O)(=O)CCOS(=O)(=O)O)cc3OC)c2O)cc1NC(N)=O.
What is the InChIKey of 4-[[3-(carbamoylamino)-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?
The InChIKey is AIKKTRBAGLFBIR-CBFUZGCISA-N. The full InChI is InChI=1S/C34H36N8O19S4/c1-17-11-23(26(58-3)15-28(17)62(48,49)9-7-60-64(52,53)54)39-38-21-6-5-19(13-22(21)36-34(35)47)37-42-31-25(43)14-20(33(45)46)30(32(31)44)41-40-24-12-18(2)29(16-27(24)59-4)63(50,51)10-8-61-65(55,56)57/h5-6,11-16,43-44H,7-10H2,1-4H3,(H,45,46)(H3,35,36,47)(H,52,53,54)(H,55,56,57)/b39-38+,41-40+,42-37+.
What are the key properties of 4-[[3-(carbamoylamino)-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?
4-[[3-(carbamoylamino)-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid has a molecular weight of 988.97 g/mol, XLogP of 5.35, 20 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(carbamoylamino)-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 155009128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).