CID 170845110

C22H17N5Na2O7S2 — CID 170845110

IUPAC—
SMILESNc1cccc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3)c(S(=O)(=O)O)cc12.[Na].[Na]
InChIInChI=1S/C22H17N5O7S2.2Na/c23-19-3-1-2-17-18(19)12-20(36(32,33)34)21(22(17)28)27-26-14-6-4-13(5-7-14)24-25-15-8-10-16(11-9-15)35(29,30)31;;/h1-12,28H,23H2,(H,29,30,31)(H,32,33,34);;/b25-24+,27-26+;;
InChIKeySSTZAHMDCYASLU-JQIYNFIASA-N
MW573.52 g/mol
LogP4.69
Rot. Bonds6

About CID 170845110

CID 170845110 (PubChem CID 170845110) has the molecular formula C22H17N5Na2O7S2 and a molecular weight of 573.52 g/mol.

Molecular Properties

Compound NameCID 170845110
PubChem CID170845110
Molecular FormulaC22H17N5Na2O7S2
Molecular Weight573.52 g/mol
Exact Mass573.04
IUPAC Name—
SMILESNc1cccc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3)c(S(=O)(=O)O)cc12.[Na].[Na]
InChIInChI=1S/C22H17N5O7S2.2Na/c23-19-3-1-2-17-18(19)12-20(36(32,33)34)21(22(17)28)27-26-14-6-4-13(5-7-14)24-25-15-8-10-16(11-9-15)35(29,30)31;;/h1-12,28H,23H2,(H,29,30,31)(H,32,33,34);;/b25-24+,27-26+;;
InChIKeySSTZAHMDCYASLU-JQIYNFIASA-N
XLogP4.69
TPSA204.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 54.69
H-Bond Donors ≤ 54
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

sodium;8-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid;hydride
CID 175238217
6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135627073
CID 137180855
CID 137180855
4-hydroxy-1-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136829722
CID 156592425
CID 156592425
CID 137221871
CID 137221871
6-amino-3-[[4-[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136735994
6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 4189029
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136700319
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646691
ACID BLACK 41 (C.I. 20480)
CID 137228286

Frequently Asked Questions

What is the IUPAC name of CID 170845110?
The IUPAC name of CID 170845110 (CID 170845110) is not available.
What is the SMILES notation for CID 170845110?
The canonical SMILES for CID 170845110 is Nc1cccc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3)c(S(=O)(=O)O)cc12.[Na].[Na].
What is the InChIKey of CID 170845110?
The InChIKey is SSTZAHMDCYASLU-JQIYNFIASA-N. The full InChI is InChI=1S/C22H17N5O7S2.2Na/c23-19-3-1-2-17-18(19)12-20(36(32,33)34)21(22(17)28)27-26-14-6-4-13(5-7-14)24-25-15-8-10-16(11-9-15)35(29,30)31;;/h1-12,28H,23H2,(H,29,30,31)(H,32,33,34);;/b25-24+,27-26+;;.
What are the key properties of CID 170845110?
CID 170845110 has a molecular weight of 573.52 g/mol, XLogP of 4.69, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845110 is sourced from PubChem (CID 170845110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).