CID 170845776

C37H32N6Na4O17S4 — CID 170845776

IUPAC—
SMILESCCOc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(/N=N/c6ccc(OCC)c(S(=O)(=O)O)c6)c(S(=O)(=O)O)cc5c4)ccc3c2O)cc1S(=O)(=O)O.[Na].[Na].[Na].[Na]
InChIInChI=1S/C37H32N6O17S4.4Na/c1-3-59-27-11-7-23(17-29(27)61(47,48)49)40-42-33-31(63(53,54)55)15-19-13-21(5-9-25(19)35(33)44)38-37(46)39-22-6-10-26-20(14-22)16-32(64(56,57)58)34(36(26)45)43-41-24-8-12-28(60-4-2)30(18-24)62(50,51)52;;;;/h5-18,44-45H,3-4H2,1-2H3,(H2,38,39,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;/b42-40+,43-41+;;;;
InChIKeyQBGNUBUUHAFWLJ-INRNMLHDSA-N
MW1052.92 g/mol
LogP6.14
Rot. Bonds14

About CID 170845776

CID 170845776 (PubChem CID 170845776) has the molecular formula C37H32N6Na4O17S4 and a molecular weight of 1052.92 g/mol.

Molecular Properties

Compound NameCID 170845776
PubChem CID170845776
Molecular FormulaC37H32N6Na4O17S4
Molecular Weight1052.92 g/mol
Exact Mass1052.03
IUPAC Name—
SMILESCCOc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(/N=N/c6ccc(OCC)c(S(=O)(=O)O)c6)c(S(=O)(=O)O)cc5c4)ccc3c2O)cc1S(=O)(=O)O.[Na].[Na].[Na].[Na]
InChIInChI=1S/C37H32N6O17S4.4Na/c1-3-59-27-11-7-23(17-29(27)61(47,48)49)40-42-33-31(63(53,54)55)15-19-13-21(5-9-25(19)35(33)44)38-37(46)39-22-6-10-26-20(14-22)16-32(64(56,57)58)34(36(26)45)43-41-24-8-12-28(60-4-2)30(18-24)62(50,51)52;;;;/h5-18,44-45H,3-4H2,1-2H3,(H2,38,39,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;/b42-40+,43-41+;;;;
InChIKeyQBGNUBUUHAFWLJ-INRNMLHDSA-N
XLogP6.14
TPSA366.97 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001052.92
LogP ≤ 56.14
H-Bond Donors ≤ 58
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

tetrasodium;7-[[6-[(4-ethoxy-3-sulfonatophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 135853963
3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 136917498
7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137230739
7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136785035
CID 137212525
CID 137212525
4-hydroxy-6-[(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoylamino]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 177409198
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
7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 157424812
CID 170843193
CID 170843193
7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136775141
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
4-[[4-[[3-ethoxy-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137492443

Frequently Asked Questions

What is the IUPAC name of CID 170845776?
The IUPAC name of CID 170845776 (CID 170845776) is not available.
What is the SMILES notation for CID 170845776?
The canonical SMILES for CID 170845776 is CCOc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(/N=N/c6ccc(OCC)c(S(=O)(=O)O)c6)c(S(=O)(=O)O)cc5c4)ccc3c2O)cc1S(=O)(=O)O.[Na].[Na].[Na].[Na].
What is the InChIKey of CID 170845776?
The InChIKey is QBGNUBUUHAFWLJ-INRNMLHDSA-N. The full InChI is InChI=1S/C37H32N6O17S4.4Na/c1-3-59-27-11-7-23(17-29(27)61(47,48)49)40-42-33-31(63(53,54)55)15-19-13-21(5-9-25(19)35(33)44)38-37(46)39-22-6-10-26-20(14-22)16-32(64(56,57)58)34(36(26)45)43-41-24-8-12-28(60-4-2)30(18-24)62(50,51)52;;;;/h5-18,44-45H,3-4H2,1-2H3,(H2,38,39,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;/b42-40+,43-41+;;;;.
What are the key properties of CID 170845776?
CID 170845776 has a molecular weight of 1052.92 g/mol, XLogP of 6.14, 14 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845776 is sourced from PubChem (CID 170845776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).