3-[5-methoxy-2-[[4-[[5-methoxy-4-[[2-methoxy-4-[[4-[[4-methoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]phenoxy]propane-1-sulfonic acid

C51H56N10O13S2 — CID 145189934

IUPAC3-[5-methoxy-2-[[4-[[5-methoxy-4-[[2-methoxy-4-[[4-[[4-methoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]phenoxy]propane-1-sulfonic acid
SMILESCOc1ccc(/N=N/c2ccc(/N=N/c3cc(OC)c(NC(=O)Nc4cc(C)c(/N=N/c5ccc(/N=N/c6ccc(OC)cc6OCCCS(=O)(=O)O)c(C)c5)cc4OC)cc3C)cc2C)c(OCCCS(=O)(=O)O)c1
InChIInChI=1S/C51H56N10O13S2/c1-31-23-35(11-15-39(31)56-58-41-17-13-37(69-5)27-49(41)73-19-9-21-75(63,64)65)54-60-43-29-47(71-7)45(25-33(43)3)52-51(62)53-46-26-34(4)44(30-48(46)72-8)61-55-36-12-16-40(32(2)24-36)57-59-42-18-14-38(70-6)28-50(42)74-20-10-22-76(66,67)68/h11-18,23-30H,9-10,19-22H2,1-8H3,(H2,52,53,62)(H,63,64,65)(H,66,67,68)/b58-56+,59-57+,60-54+,61-55+
InChIKeySCTLNPIZTCXQGZ-SSSCYBNMSA-N
MW1081.20 g/mol
LogP13.57
Rot. Bonds24

About 3-[5-methoxy-2-[[4-[[5-methoxy-4-[[2-methoxy-4-[[4-[[4-methoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]phenoxy]propane-1-sulfonic acid

3-[5-methoxy-2-[[4-[[5-methoxy-4-[[2-methoxy-4-[[4-[[4-methoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]phenoxy]propane-1-sulfonic acid (PubChem CID 145189934) has the molecular formula C51H56N10O13S2 and a molecular weight of 1081.20 g/mol. Its IUPAC name is 3-[5-methoxy-2-[[4-[[5-methoxy-4-[[2-methoxy-4-[[4-[[4-methoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-methoxy-2-[[4-[[5-methoxy-4-[[2-methoxy-4-[[4-[[4-methoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]phenoxy]propane-1-sulfonic acid
PubChem CID145189934
Molecular FormulaC51H56N10O13S2
Molecular Weight1081.20 g/mol
Exact Mass1080.35
IUPAC Name3-[5-methoxy-2-[[4-[[5-methoxy-4-[[2-methoxy-4-[[4-[[4-methoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]phenoxy]propane-1-sulfonic acid
SMILESCOc1ccc(/N=N/c2ccc(/N=N/c3cc(OC)c(NC(=O)Nc4cc(C)c(/N=N/c5ccc(/N=N/c6ccc(OC)cc6OCCCS(=O)(=O)O)c(C)c5)cc4OC)cc3C)cc2C)c(OCCCS(=O)(=O)O)c1
InChIInChI=1S/C51H56N10O13S2/c1-31-23-35(11-15-39(31)56-58-41-17-13-37(69-5)27-49(41)73-19-9-21-75(63,64)65)54-60-43-29-47(71-7)45(25-33(43)3)52-51(62)53-46-26-34(4)44(30-48(46)72-8)61-55-36-12-16-40(32(2)24-36)57-59-42-18-14-38(70-6)28-50(42)74-20-10-22-76(66,67)68/h11-18,23-30H,9-10,19-22H2,1-8H3,(H2,52,53,62)(H,63,64,65)(H,66,67,68)/b58-56+,59-57+,60-54+,61-55+
InChIKeySCTLNPIZTCXQGZ-SSSCYBNMSA-N
XLogP13.57
TPSA304.13 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.20
LogP ≤ 513.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 3-[5-methoxy-2-[[4-[[5-methoxy-4-[[2-methoxy-4-[[4-[[4-methoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]phenoxy]propane-1-sulfonic acid with MolForge

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Related Compounds

6-[[4-[[4-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 134334872
4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
CID 134334870
4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-ethoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]carbamoylamino]-2,5-dimethylphenyl]diazenyl]-2-ethoxy-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
CID 145189946
2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid
CID 88802714
3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid
CID 58203236
4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid
CID 158421445
3-[2-amino-5-[(4-carbamoyl-2-methylphenyl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid
CID 166683031
3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-chloro-5-(naphthalen-2-yldiazenyl)phenoxy]propane-1-sulfonic acid
CID 175983219
3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide
CID 160788387
3-[7-[[4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid;sulfur trioxide
CID 161244887
5-[[6-[[4-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-hydroxynaphthalen-2-yl]amino]-2-aminobenzenesulfonic acid;5-amino-2-[[4-[[4-[[6-(4-amino-3-sulfoanilino)-1-hydroxynaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid;2-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-5-methoxybenzenesulfonic acid;4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-3-sulfobenzoic acid;2-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-5-methyl-2-propoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-5-methoxybenzenesulfonic acid;heptakis(sulfur trioxide)
CID 157096304
6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid
CID 145189836

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-2-[[4-[[5-methoxy-4-[[2-methoxy-4-[[4-[[4-methoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[5-methoxy-2-[[4-[[5-methoxy-4-[[2-methoxy-4-[[4-[[4-methoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]phenoxy]propane-1-sulfonic acid (CID 145189934) is 3-[5-methoxy-2-[[4-[[5-methoxy-4-[[2-methoxy-4-[[4-[[4-methoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-methoxy-2-[[4-[[5-methoxy-4-[[2-methoxy-4-[[4-[[4-methoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-methoxy-2-[[4-[[5-methoxy-4-[[2-methoxy-4-[[4-[[4-methoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]phenoxy]propane-1-sulfonic acid is COc1ccc(/N=N/c2ccc(/N=N/c3cc(OC)c(NC(=O)Nc4cc(C)c(/N=N/c5ccc(/N=N/c6ccc(OC)cc6OCCCS(=O)(=O)O)c(C)c5)cc4OC)cc3C)cc2C)c(OCCCS(=O)(=O)O)c1.
What is the InChIKey of 3-[5-methoxy-2-[[4-[[5-methoxy-4-[[2-methoxy-4-[[4-[[4-methoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]phenoxy]propane-1-sulfonic acid?
The InChIKey is SCTLNPIZTCXQGZ-SSSCYBNMSA-N. The full InChI is InChI=1S/C51H56N10O13S2/c1-31-23-35(11-15-39(31)56-58-41-17-13-37(69-5)27-49(41)73-19-9-21-75(63,64)65)54-60-43-29-47(71-7)45(25-33(43)3)52-51(62)53-46-26-34(4)44(30-48(46)72-8)61-55-36-12-16-40(32(2)24-36)57-59-42-18-14-38(70-6)28-50(42)74-20-10-22-76(66,67)68/h11-18,23-30H,9-10,19-22H2,1-8H3,(H2,52,53,62)(H,63,64,65)(H,66,67,68)/b58-56+,59-57+,60-54+,61-55+.
What are the key properties of 3-[5-methoxy-2-[[4-[[5-methoxy-4-[[2-methoxy-4-[[4-[[4-methoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]phenoxy]propane-1-sulfonic acid?
3-[5-methoxy-2-[[4-[[5-methoxy-4-[[2-methoxy-4-[[4-[[4-methoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]phenoxy]propane-1-sulfonic acid has a molecular weight of 1081.20 g/mol, XLogP of 13.57, 24 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-2-[[4-[[5-methoxy-4-[[2-methoxy-4-[[4-[[4-methoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 145189934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).