CID 170841054

C32H27ClN10Na2O9S3 — CID 170841054

IUPAC—
SMILES[H]/N=C(\O)c1c(C)c(/N=N/c2cc(/N=c3\nc(Nc4ccc(-c5nc6ccc(C)c(S(=O)(=O)O)c6s5)cc4)nc(Cl)[nH]3)ccc2S(=O)(=O)O)c(O)n(CC)c1=O.[Na].[Na]
InChIInChI=1S/C32H27ClN10O9S3.2Na/c1-4-43-28(45)22(26(34)44)15(3)23(29(43)46)42-41-20-13-18(10-12-21(20)54(47,48)49)36-32-39-30(33)38-31(40-32)35-17-8-6-16(7-9-17)27-37-19-11-5-14(2)25(24(19)53-27)55(50,51)52;;/h5-13,46H,4H2,1-3H3,(H2,34,44)(H,47,48,49)(H,50,51,52)(H2,35,36,38,39,40);;/b42-41+;;
InChIKeyCMBULVYQISQMOS-NZWRDQTFSA-N
MW873.26 g/mol
LogP5.25
Rot. Bonds10

About CID 170841054

CID 170841054 (PubChem CID 170841054) has the molecular formula C32H27ClN10Na2O9S3 and a molecular weight of 873.26 g/mol.

Molecular Properties

Compound NameCID 170841054
PubChem CID170841054
Molecular FormulaC32H27ClN10Na2O9S3
Molecular Weight873.26 g/mol
Exact Mass872.06
IUPAC Name—
SMILES[H]/N=C(\O)c1c(C)c(/N=N/c2cc(/N=c3\nc(Nc4ccc(-c5nc6ccc(C)c(S(=O)(=O)O)c6s5)cc4)nc(Cl)[nH]3)ccc2S(=O)(=O)O)c(O)n(CC)c1=O.[Na].[Na]
InChIInChI=1S/C32H27ClN10O9S3.2Na/c1-4-43-28(45)22(26(34)44)15(3)23(29(43)46)42-41-20-13-18(10-12-21(20)54(47,48)49)36-32-39-30(33)38-31(40-32)35-17-8-6-16(7-9-17)27-37-19-11-5-14(2)25(24(19)53-27)55(50,51)52;;/h5-13,46H,4H2,1-3H3,(H2,34,44)(H,47,48,49)(H,50,51,52)(H2,35,36,38,39,40);;/b42-41+;;
InChIKeyCMBULVYQISQMOS-NZWRDQTFSA-N
XLogP5.25
TPSA298.62 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500873.26
LogP ≤ 55.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

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

disodium;(5E)-5-[[5-[[6-chloro-4-[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]hydrazinylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carboximidate
CID 172936264
methyl 2-[4-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-methoxysulfonylanilino]-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 158738635
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid
CID 136903509
4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid;methane;sulfur trioxide
CID 160754908
2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 136917550
5-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 136676324
4-amino-3-[[5-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-6-[(1,5-disulfonaphthalen-2-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 170841895
sodium 6-methyl-2-[2-[4-[[4-[6-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
CID 54599295
2-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid
CID 162055697
6-methyl-2-[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid
CID 21305833
CID 170841410
CID 170841410
2-[[6-chloro-4-[4-[(E)-2-[4-[[6-chloro-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid
CID 136705251

Frequently Asked Questions

What is the IUPAC name of CID 170841054?
The IUPAC name of CID 170841054 (CID 170841054) is not available.
What is the SMILES notation for CID 170841054?
The canonical SMILES for CID 170841054 is [H]/N=C(\O)c1c(C)c(/N=N/c2cc(/N=c3\nc(Nc4ccc(-c5nc6ccc(C)c(S(=O)(=O)O)c6s5)cc4)nc(Cl)[nH]3)ccc2S(=O)(=O)O)c(O)n(CC)c1=O.[Na].[Na].
What is the InChIKey of CID 170841054?
The InChIKey is CMBULVYQISQMOS-NZWRDQTFSA-N. The full InChI is InChI=1S/C32H27ClN10O9S3.2Na/c1-4-43-28(45)22(26(34)44)15(3)23(29(43)46)42-41-20-13-18(10-12-21(20)54(47,48)49)36-32-39-30(33)38-31(40-32)35-17-8-6-16(7-9-17)27-37-19-11-5-14(2)25(24(19)53-27)55(50,51)52;;/h5-13,46H,4H2,1-3H3,(H2,34,44)(H,47,48,49)(H,50,51,52)(H2,35,36,38,39,40);;/b42-41+;;.
What are the key properties of CID 170841054?
CID 170841054 has a molecular weight of 873.26 g/mol, XLogP of 5.25, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170841054 is sourced from PubChem (CID 170841054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).