CID 131883720

C33H22ClN9Na4O12S4 — CID 131883720

IUPAC—
SMILESNc1nc(Cl)nc(Nc2ccc(/N=N/c3ccc(/N=N/c4c(S(=O)(=O)O)ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc45)c4ccccc34)c3cc(S(=O)(=O)O)ccc23)n1.[Na].[Na].[Na].[Na]
InChIInChI=1S/C33H22ClN9O12S4.4Na/c34-31-37-32(35)39-33(38-31)36-24-8-9-27(22-13-16(56(44,45)46)5-6-20(22)24)41-40-25-10-11-26(19-4-2-1-3-18(19)25)42-43-30-23-14-17(57(47,48)49)15-29(59(53,54)55)21(23)7-12-28(30)58(50,51)52;;;;/h1-15H,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,35,36,37,38,39);;;;/b41-40+,43-42+;;;;
InChIKeyPYCJTZKZFXCZIY-VXLRKHAOSA-N
MW992.27 g/mol
LogP5.60
Rot. Bonds10

About CID 131883720

CID 131883720 (PubChem CID 131883720) has the molecular formula C33H22ClN9Na4O12S4 and a molecular weight of 992.27 g/mol.

Molecular Properties

Compound NameCID 131883720
PubChem CID131883720
Molecular FormulaC33H22ClN9Na4O12S4
Molecular Weight992.27 g/mol
Exact Mass990.96
IUPAC Name—
SMILESNc1nc(Cl)nc(Nc2ccc(/N=N/c3ccc(/N=N/c4c(S(=O)(=O)O)ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc45)c4ccccc34)c3cc(S(=O)(=O)O)ccc23)n1.[Na].[Na].[Na].[Na]
InChIInChI=1S/C33H22ClN9O12S4.4Na/c34-31-37-32(35)39-33(38-31)36-24-8-9-27(22-13-16(56(44,45)46)5-6-20(22)24)41-40-25-10-11-26(19-4-2-1-3-18(19)25)42-43-30-23-14-17(57(47,48)49)15-29(59(53,54)55)21(23)7-12-28(30)58(50,51)52;;;;/h1-15H,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,35,36,37,38,39);;;;/b41-40+,43-42+;;;;
InChIKeyPYCJTZKZFXCZIY-VXLRKHAOSA-N
XLogP5.60
TPSA343.64 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500992.27
LogP ≤ 55.60
H-Bond Donors ≤ 56
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

2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 11970962
7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
CID 102240210
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136703984
3-[[4-[(4-chloro-6-ethylsulfonyl-1,3,5-triazin-2-yl)amino]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20621160
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(methylsulfamoyl)benzenesulfonic acid
CID 89318529
2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid
CID 89224120
5-[[2-(carbamoylamino)-4-[[4-chloro-6-(5-ethenylsulfonyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 90368836
CID 137239117
CID 137239117
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid
CID 20658967
6-amino-5-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-[(4-ethenylsulfonylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136988034
3-[[3-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 135970861
sodium 3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135436497

Frequently Asked Questions

What is the IUPAC name of CID 131883720?
The IUPAC name of CID 131883720 (CID 131883720) is not available.
What is the SMILES notation for CID 131883720?
The canonical SMILES for CID 131883720 is Nc1nc(Cl)nc(Nc2ccc(/N=N/c3ccc(/N=N/c4c(S(=O)(=O)O)ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc45)c4ccccc34)c3cc(S(=O)(=O)O)ccc23)n1.[Na].[Na].[Na].[Na].
What is the InChIKey of CID 131883720?
The InChIKey is PYCJTZKZFXCZIY-VXLRKHAOSA-N. The full InChI is InChI=1S/C33H22ClN9O12S4.4Na/c34-31-37-32(35)39-33(38-31)36-24-8-9-27(22-13-16(56(44,45)46)5-6-20(22)24)41-40-25-10-11-26(19-4-2-1-3-18(19)25)42-43-30-23-14-17(57(47,48)49)15-29(59(53,54)55)21(23)7-12-28(30)58(50,51)52;;;;/h1-15H,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,35,36,37,38,39);;;;/b41-40+,43-42+;;;;.
What are the key properties of CID 131883720?
CID 131883720 has a molecular weight of 992.27 g/mol, XLogP of 5.60, 10 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131883720 is sourced from PubChem (CID 131883720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).