CID 170841410

C26H22ClF2N7Na2O9S2 — CID 170841410

IUPAC—
SMILESCCn1c(O)c(CS(=O)(=O)O)c(C)c(/N=N/c2cc(NC(=O)c3ccc(Nc4nc(F)nc(F)c4Cl)cc3)ccc2S(=O)(=O)O)c1=O.[Na].[Na]
InChIInChI=1S/C26H22ClF2N7O9S2.2Na/c1-3-36-24(38)16(11-46(40,41)42)12(2)20(25(36)39)35-34-17-10-15(8-9-18(17)47(43,44)45)31-23(37)13-4-6-14(7-5-13)30-22-19(27)21(28)32-26(29)33-22;;/h4-10,38H,3,11H2,1-2H3,(H,31,37)(H,30,32,33)(H,40,41,42)(H,43,44,45);;/b35-34+;;
InChIKeyVNVIXGSHBRKQHQ-KGNAMTJXSA-N
MW760.06 g/mol
LogP3.89
Rot. Bonds10

About CID 170841410

CID 170841410 (PubChem CID 170841410) has the molecular formula C26H22ClF2N7Na2O9S2 and a molecular weight of 760.06 g/mol.

Molecular Properties

Compound NameCID 170841410
PubChem CID170841410
Molecular FormulaC26H22ClF2N7Na2O9S2
Molecular Weight760.06 g/mol
Exact Mass759.04
IUPAC Name—
SMILESCCn1c(O)c(CS(=O)(=O)O)c(C)c(/N=N/c2cc(NC(=O)c3ccc(Nc4nc(F)nc(F)c4Cl)cc3)ccc2S(=O)(=O)O)c1=O.[Na].[Na]
InChIInChI=1S/C26H22ClF2N7O9S2.2Na/c1-3-36-24(38)16(11-46(40,41)42)12(2)20(25(36)39)35-34-17-10-15(8-9-18(17)47(43,44)45)31-23(37)13-4-6-14(7-5-13)30-22-19(27)21(28)32-26(29)33-22;;/h4-10,38H,3,11H2,1-2H3,(H,31,37)(H,30,32,33)(H,40,41,42)(H,43,44,45);;/b35-34+;;
InChIKeyVNVIXGSHBRKQHQ-KGNAMTJXSA-N
XLogP3.89
TPSA242.60 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.06
LogP ≤ 53.89
H-Bond Donors ≤ 55
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid
CID 162055697
2-[[4-fluoro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-[[6-hydroxy-1,4-dimethyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid
CID 135430264
CID 135796517
CID 135796517
tetrasodium;2-[[8-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonate
CID 170845440
5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinyl]naphthalene-2,7-disulfonic acid
CID 137128458
CID 170839014
CID 170839014
4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 136715731
3-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-chlorobenzenesulfonic acid
CID 136638169
hexasodium;bis(2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfonatomethyl)-3-pyridinyl]diazenyl]-4-methylbenzenesulfonate);4-(methylamino)-6-(4-oxidoperoxysulfanylanilino)-1H-1,3,5-triazin-2-one;3-[[4-(methylamino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate
CID 159700053
trisodium;5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135666581

Frequently Asked Questions

What is the IUPAC name of CID 170841410?
The IUPAC name of CID 170841410 (CID 170841410) is not available.
What is the SMILES notation for CID 170841410?
The canonical SMILES for CID 170841410 is CCn1c(O)c(CS(=O)(=O)O)c(C)c(/N=N/c2cc(NC(=O)c3ccc(Nc4nc(F)nc(F)c4Cl)cc3)ccc2S(=O)(=O)O)c1=O.[Na].[Na].
What is the InChIKey of CID 170841410?
The InChIKey is VNVIXGSHBRKQHQ-KGNAMTJXSA-N. The full InChI is InChI=1S/C26H22ClF2N7O9S2.2Na/c1-3-36-24(38)16(11-46(40,41)42)12(2)20(25(36)39)35-34-17-10-15(8-9-18(17)47(43,44)45)31-23(37)13-4-6-14(7-5-13)30-22-19(27)21(28)32-26(29)33-22;;/h4-10,38H,3,11H2,1-2H3,(H,31,37)(H,30,32,33)(H,40,41,42)(H,43,44,45);;/b35-34+;;.
What are the key properties of CID 170841410?
CID 170841410 has a molecular weight of 760.06 g/mol, XLogP of 3.89, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170841410 is sourced from PubChem (CID 170841410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).