CID 170844942

C27H24N6Na2O6S — CID 170844942

IUPAC—
SMILESCc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c(N)cc3N)c(C)c2)ccc1/N=N/c1ccc(O)c(C(=O)O)c1.[Na].[Na]
InChIInChI=1S/C27H24N6O6S.2Na/c1-14-9-16(3-6-22(14)31-30-18-5-8-25(34)19(11-18)27(35)36)17-4-7-23(15(2)10-17)32-33-24-13-26(40(37,38)39)21(29)12-20(24)28;;/h3-13,34H,28-29H2,1-2H3,(H,35,36)(H,37,38,39);;/b31-30+,33-32+;;
InChIKeySRQUNZLALCWYMI-MYYXEQMMSA-N
MW606.57 g/mol
LogP5.85
Rot. Bonds7

About CID 170844942

CID 170844942 (PubChem CID 170844942) has the molecular formula C27H24N6Na2O6S and a molecular weight of 606.57 g/mol.

Molecular Properties

Compound NameCID 170844942
PubChem CID170844942
Molecular FormulaC27H24N6Na2O6S
Molecular Weight606.57 g/mol
Exact Mass606.13
IUPAC Name—
SMILESCc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c(N)cc3N)c(C)c2)ccc1/N=N/c1ccc(O)c(C(=O)O)c1.[Na].[Na]
InChIInChI=1S/C27H24N6O6S.2Na/c1-14-9-16(3-6-22(14)31-30-18-5-8-25(34)19(11-18)27(35)36)17-4-7-23(15(2)10-17)32-33-24-13-26(40(37,38)39)21(29)12-20(24)28;;/h3-13,34H,28-29H2,1-2H3,(H,35,36)(H,37,38,39);;/b31-30+,33-32+;;
InChIKeySRQUNZLALCWYMI-MYYXEQMMSA-N
XLogP5.85
TPSA213.38 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.57
LogP ≤ 55.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462
disodium;2,4-diamino-5-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]benzenesulfonate
CID 135666459
sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135534396
CID 137177090
CID 137177090
5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 165362994
5-[[4-[4-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid
CID 136830313
5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917449
sodium 5-[[4-[4-[[2,4-diamino-3-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135534319
5-[(4-amino-2-methyl-5-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid
CID 154320120
disodium;2,4-diamino-3-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-methylbenzenesulfonate
CID 135499571
5-[[4-[4-[[2,4-diamino-5-[[8-hydroxy-3,6-disulfo-7-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 165430232
4-[[4-[4-[(4-hydroxy-3-methylphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-methylphenol
CID 136913309

Frequently Asked Questions

What is the IUPAC name of CID 170844942?
The IUPAC name of CID 170844942 (CID 170844942) is not available.
What is the SMILES notation for CID 170844942?
The canonical SMILES for CID 170844942 is Cc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c(N)cc3N)c(C)c2)ccc1/N=N/c1ccc(O)c(C(=O)O)c1.[Na].[Na].
What is the InChIKey of CID 170844942?
The InChIKey is SRQUNZLALCWYMI-MYYXEQMMSA-N. The full InChI is InChI=1S/C27H24N6O6S.2Na/c1-14-9-16(3-6-22(14)31-30-18-5-8-25(34)19(11-18)27(35)36)17-4-7-23(15(2)10-17)32-33-24-13-26(40(37,38)39)21(29)12-20(24)28;;/h3-13,34H,28-29H2,1-2H3,(H,35,36)(H,37,38,39);;/b31-30+,33-32+;;.
What are the key properties of CID 170844942?
CID 170844942 has a molecular weight of 606.57 g/mol, XLogP of 5.85, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170844942 is sourced from PubChem (CID 170844942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).