2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid

C41H35N9O13S2 — CID 136612883

IUPAC2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid
SMILESCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2C(=O)O)c(NC(C)=O)cc1/N=N/c1cc(OC)c(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)c4ccc(N)cc4)ccc3c2O)cc1C
InChIInChI=1S/C41H35N9O13S2/c1-20-13-33(49-50-38-37(65(59,60)61)15-23-14-25(9-11-27(23)39(38)52)44-40(53)22-5-7-24(42)8-6-22)35(62-3)18-30(20)46-48-34-17-31(43-21(2)51)32(19-36(34)63-4)47-45-29-12-10-26(64(56,57)58)16-28(29)41(54)55/h5-19,52H,42H2,1-4H3,(H,43,51)(H,44,53)(H,54,55)(H,56,57,58)(H,59,60,61)/b47-45+,48-46+,50-49+
InChIKeyKRFDNDPKVNQIOP-UHDVRUGOSA-N
MW925.91 g/mol
LogP9.10
Rot. Bonds14

About 2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid

2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid (PubChem CID 136612883) has the molecular formula C41H35N9O13S2 and a molecular weight of 925.91 g/mol. Its IUPAC name is 2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid.

Molecular Properties

Compound Name2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid
PubChem CID136612883
Molecular FormulaC41H35N9O13S2
Molecular Weight925.91 g/mol
Exact Mass925.18
IUPAC Name2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid
SMILESCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2C(=O)O)c(NC(C)=O)cc1/N=N/c1cc(OC)c(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)c4ccc(N)cc4)ccc3c2O)cc1C
InChIInChI=1S/C41H35N9O13S2/c1-20-13-33(49-50-38-37(65(59,60)61)15-23-14-25(9-11-27(23)39(38)52)44-40(53)22-5-7-24(42)8-6-22)35(62-3)18-30(20)46-48-34-17-31(43-21(2)51)32(19-36(34)63-4)47-45-29-12-10-26(64(56,57)58)16-28(29)41(54)55/h5-19,52H,42H2,1-4H3,(H,43,51)(H,44,53)(H,54,55)(H,56,57,58)(H,59,60,61)/b47-45+,48-46+,50-49+
InChIKeyKRFDNDPKVNQIOP-UHDVRUGOSA-N
XLogP9.10
TPSA343.11 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500925.91
LogP ≤ 59.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

7-[(4-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200653
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 145189854
7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200938
sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
CID 135422260
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200838
7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 143799559
3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
CID 137194763
sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate
CID 135666463
7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136775141
CID 170843193
CID 170843193
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606748
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200917

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid?
The IUPAC name of 2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid (CID 136612883) is 2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid.
What is the SMILES notation for 2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid?
The canonical SMILES for 2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid is COc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2C(=O)O)c(NC(C)=O)cc1/N=N/c1cc(OC)c(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)c4ccc(N)cc4)ccc3c2O)cc1C.
What is the InChIKey of 2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid?
The InChIKey is KRFDNDPKVNQIOP-UHDVRUGOSA-N. The full InChI is InChI=1S/C41H35N9O13S2/c1-20-13-33(49-50-38-37(65(59,60)61)15-23-14-25(9-11-27(23)39(38)52)44-40(53)22-5-7-24(42)8-6-22)35(62-3)18-30(20)46-48-34-17-31(43-21(2)51)32(19-36(34)63-4)47-45-29-12-10-26(64(56,57)58)16-28(29)41(54)55/h5-19,52H,42H2,1-4H3,(H,43,51)(H,44,53)(H,54,55)(H,56,57,58)(H,59,60,61)/b47-45+,48-46+,50-49+.
What are the key properties of 2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid?
2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid has a molecular weight of 925.91 g/mol, XLogP of 9.10, 14 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid is sourced from PubChem (CID 136612883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).