CID 170845523

C28H24ClN7Na3O10S3 — CID 170845523

IUPAC—
SMILESCCN(c1ccccc1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(C)cc4S(=O)(=O)O)c(O)c23)n1.[Na].[Na].[Na]
InChIInChI=1S/C28H24ClN7O10S3.3Na/c1-3-36(17-7-5-4-6-8-17)28-32-26(29)31-27(33-28)30-20-14-18(47(38,39)40)12-16-13-22(49(44,45)46)24(25(37)23(16)20)35-34-19-10-9-15(2)11-21(19)48(41,42)43;;;/h4-14,37H,3H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,30,31,32,33);;;/b35-34+;;;
InChIKeyYOFCIDCFDUKRRZ-FEISSGSOSA-N
MW819.16 g/mol
LogP4.61
Rot. Bonds10

About CID 170845523

CID 170845523 (PubChem CID 170845523) has the molecular formula C28H24ClN7Na3O10S3 and a molecular weight of 819.16 g/mol.

Molecular Properties

Compound NameCID 170845523
PubChem CID170845523
Molecular FormulaC28H24ClN7Na3O10S3
Molecular Weight819.16 g/mol
Exact Mass818.01
IUPAC Name—
SMILESCCN(c1ccccc1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(C)cc4S(=O)(=O)O)c(O)c23)n1.[Na].[Na].[Na]
InChIInChI=1S/C28H24ClN7O10S3.3Na/c1-3-36(17-7-5-4-6-8-17)28-32-26(29)31-27(33-28)30-20-14-18(47(38,39)40)12-16-13-22(49(44,45)46)24(25(37)23(16)20)35-34-19-10-9-15(2)11-21(19)48(41,42)43;;;/h4-14,37H,3H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,30,31,32,33);;;/b35-34+;;;
InChIKeyYOFCIDCFDUKRRZ-FEISSGSOSA-N
XLogP4.61
TPSA262.00 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.16
LogP ≤ 54.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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

5-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136504341
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
trisodium;5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 171391243
CID 170842432
CID 170842432
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135755752
5-[[4,6-bis(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-3-[[5-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 165363926
5-[[4-(4-chloro-N-ethylanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 177493355
CID 137239117
CID 137239117
5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853524
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
4-[[4-[bis(2-hydroxyethyl)amino]-6-methyl-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135708106
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136703984

Frequently Asked Questions

What is the IUPAC name of CID 170845523?
The IUPAC name of CID 170845523 (CID 170845523) is not available.
What is the SMILES notation for CID 170845523?
The canonical SMILES for CID 170845523 is CCN(c1ccccc1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(C)cc4S(=O)(=O)O)c(O)c23)n1.[Na].[Na].[Na].
What is the InChIKey of CID 170845523?
The InChIKey is YOFCIDCFDUKRRZ-FEISSGSOSA-N. The full InChI is InChI=1S/C28H24ClN7O10S3.3Na/c1-3-36(17-7-5-4-6-8-17)28-32-26(29)31-27(33-28)30-20-14-18(47(38,39)40)12-16-13-22(49(44,45)46)24(25(37)23(16)20)35-34-19-10-9-15(2)11-21(19)48(41,42)43;;;/h4-14,37H,3H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,30,31,32,33);;;/b35-34+;;;.
What are the key properties of CID 170845523?
CID 170845523 has a molecular weight of 819.16 g/mol, XLogP of 4.61, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845523 is sourced from PubChem (CID 170845523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).