CID 170840483

C31H30N8Na2O11S2 — CID 170840483

IUPAC—
SMILESCc1ccc(/N=N/c2ccc(/N=C(\O)Nc3ccc(/N=N/c4ccc(C)c(S(=O)(=O)O)c4)c(/N=C(\O)CO)c3)cc2/N=C(\O)CO)cc1S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C31H30N8O11S2.2Na/c1-17-3-5-21(13-27(17)51(45,46)47)36-38-23-9-7-19(11-25(23)34-29(42)15-40)32-31(44)33-20-8-10-24(26(12-20)35-30(43)16-41)39-37-22-6-4-18(2)28(14-22)52(48,49)50;;/h3-14,40-41H,15-16H2,1-2H3,(H,34,42)(H,35,43)(H2,32,33,44)(H,45,46,47)(H,48,49,50);;/b38-36+,39-37+;;
InChIKeyQTSIINYFEHTSHG-PYIFGEPISA-N
MW800.74 g/mol
LogP5.68
Rot. Bonds12

About CID 170840483

CID 170840483 (PubChem CID 170840483) has the molecular formula C31H30N8Na2O11S2 and a molecular weight of 800.74 g/mol.

Molecular Properties

Compound NameCID 170840483
PubChem CID170840483
Molecular FormulaC31H30N8Na2O11S2
Molecular Weight800.74 g/mol
Exact Mass800.13
IUPAC Name—
SMILESCc1ccc(/N=N/c2ccc(/N=C(\O)Nc3ccc(/N=N/c4ccc(C)c(S(=O)(=O)O)c4)c(/N=C(\O)CO)c3)cc2/N=C(\O)CO)cc1S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C31H30N8O11S2.2Na/c1-17-3-5-21(13-27(17)51(45,46)47)36-38-23-9-7-19(11-25(23)34-29(42)15-40)32-31(44)33-20-8-10-24(26(12-20)35-30(43)16-41)39-37-22-6-4-18(2)28(14-22)52(48,49)50;;/h3-14,40-41H,15-16H2,1-2H3,(H,34,42)(H,35,43)(H2,32,33,44)(H,45,46,47)(H,48,49,50);;/b38-36+,39-37+;;
InChIKeyQTSIINYFEHTSHG-PYIFGEPISA-N
XLogP5.68
TPSA308.44 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500800.74
LogP ≤ 55.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid
CID 59944397
7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 71440542
2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89159905
CID 170843193
CID 170843193
CID 170845603
CID 170845603
2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid
CID 149301473
5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139946842
7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136775141
6-[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 121389252
6-[(2,4-diaminophenyl)diazenyl]-3-[[3-[[N-[3-[(2,4-diaminophenyl)diazenyl]phenyl]-C-hydroxycarbonimidoyl]amino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136694712
2-[[4-[[4-[[4-[[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 88866349
4-hydroxy-5-[[5-[[hydroxy-[[5-hydroxy-7-sulfo-6-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]amino]methylidene]amino]-4-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 170845490

Frequently Asked Questions

What is the IUPAC name of CID 170840483?
The IUPAC name of CID 170840483 (CID 170840483) is not available.
What is the SMILES notation for CID 170840483?
The canonical SMILES for CID 170840483 is Cc1ccc(/N=N/c2ccc(/N=C(\O)Nc3ccc(/N=N/c4ccc(C)c(S(=O)(=O)O)c4)c(/N=C(\O)CO)c3)cc2/N=C(\O)CO)cc1S(=O)(=O)O.[Na].[Na].
What is the InChIKey of CID 170840483?
The InChIKey is QTSIINYFEHTSHG-PYIFGEPISA-N. The full InChI is InChI=1S/C31H30N8O11S2.2Na/c1-17-3-5-21(13-27(17)51(45,46)47)36-38-23-9-7-19(11-25(23)34-29(42)15-40)32-31(44)33-20-8-10-24(26(12-20)35-30(43)16-41)39-37-22-6-4-18(2)28(14-22)52(48,49)50;;/h3-14,40-41H,15-16H2,1-2H3,(H,34,42)(H,35,43)(H2,32,33,44)(H,45,46,47)(H,48,49,50);;/b38-36+,39-37+;;.
What are the key properties of CID 170840483?
CID 170840483 has a molecular weight of 800.74 g/mol, XLogP of 5.68, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170840483 is sourced from PubChem (CID 170840483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).