CID 170851273

C27H23Cl2N9NaO4S — CID 170851273

IUPAC—
SMILESCCN(c1ccccc1)c1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(/N=N/C3C(=O)N(c4ccccc4Cl)N=C3C)c2)n1.[Na]
InChIInChI=1S/C27H23Cl2N9O4S.Na/c1-3-37(18-9-5-4-6-10-18)27-32-25(29)31-26(33-27)30-17-13-14-22(43(40,41)42)20(15-17)34-35-23-16(2)36-38(24(23)39)21-12-8-7-11-19(21)28;/h4-15,23H,3H2,1-2H3,(H,40,41,42)(H,30,31,32,33);/b35-34+;
InChIKeyMIYCBZQPXSKQMP-LOSWNTLOSA-N
MW663.50 g/mol
LogP5.82
Rot. Bonds9

About CID 170851273

CID 170851273 (PubChem CID 170851273) has the molecular formula C27H23Cl2N9NaO4S and a molecular weight of 663.50 g/mol.

Molecular Properties

Compound NameCID 170851273
PubChem CID170851273
Molecular FormulaC27H23Cl2N9NaO4S
Molecular Weight663.50 g/mol
Exact Mass662.09
IUPAC Name—
SMILESCCN(c1ccccc1)c1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(/N=N/C3C(=O)N(c4ccccc4Cl)N=C3C)c2)n1.[Na]
InChIInChI=1S/C27H23Cl2N9O4S.Na/c1-3-37(18-9-5-4-6-10-18)27-32-25(29)31-26(33-27)30-17-13-14-22(43(40,41)42)20(15-17)34-35-23-16(2)36-38(24(23)39)21-12-8-7-11-19(21)28;/h4-15,23H,3H2,1-2H3,(H,40,41,42)(H,30,31,32,33);/b35-34+;
InChIKeyMIYCBZQPXSKQMP-LOSWNTLOSA-N
XLogP5.82
TPSA165.70 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.50
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

sodium 4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
CID 165359865
sodium 2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
CID 102057848
2,5-dichloro-4-[(4S)-4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 124629227
CID 131884052
CID 131884052
4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 11970761
2,5-dichloro-4-[4-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 23618993
CID 131883725
CID 131883725
trisodium;4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102090542
CID 170845523
CID 170845523
4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 56841110
2-amino-4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59847223
sodium 2,3-dibromo-N-[3-[[8-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-4-sulfophenyl]propanimidate
CID 170841407

Frequently Asked Questions

What is the IUPAC name of CID 170851273?
The IUPAC name of CID 170851273 (CID 170851273) is not available.
What is the SMILES notation for CID 170851273?
The canonical SMILES for CID 170851273 is CCN(c1ccccc1)c1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(/N=N/C3C(=O)N(c4ccccc4Cl)N=C3C)c2)n1.[Na].
What is the InChIKey of CID 170851273?
The InChIKey is MIYCBZQPXSKQMP-LOSWNTLOSA-N. The full InChI is InChI=1S/C27H23Cl2N9O4S.Na/c1-3-37(18-9-5-4-6-10-18)27-32-25(29)31-26(33-27)30-17-13-14-22(43(40,41)42)20(15-17)34-35-23-16(2)36-38(24(23)39)21-12-8-7-11-19(21)28;/h4-15,23H,3H2,1-2H3,(H,40,41,42)(H,30,31,32,33);/b35-34+;.
What are the key properties of CID 170851273?
CID 170851273 has a molecular weight of 663.50 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170851273 is sourced from PubChem (CID 170851273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).