CID 137176581

C22H16N6Na2O11S2 — CID 137176581

IUPAC—
SMILESNc1cc(/N=N/c2cc(/N=N/c3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c34)c(O)cc2O)ccc1[N+](=O)[O-].[Na].[Na]
InChIInChI=1S/C22H16N6O11S2.2Na/c23-14-5-11(1-2-18(14)28(32)33)24-25-15-8-16(20(30)9-19(15)29)26-27-17-6-12(40(34,35)36)3-10-4-13(41(37,38)39)7-21(31)22(10)17;;/h1-9,29-31H,23H2,(H,34,35,36)(H,37,38,39);;/b25-24+,27-26+;;
InChIKeyZYPPFFNHSVNZRP-JQIYNFIASA-N
MW650.52 g/mol
LogP4.01
Rot. Bonds7

About CID 137176581

CID 137176581 (PubChem CID 137176581) has the molecular formula C22H16N6Na2O11S2 and a molecular weight of 650.52 g/mol.

Molecular Properties

Compound NameCID 137176581
PubChem CID137176581
Molecular FormulaC22H16N6Na2O11S2
Molecular Weight650.52 g/mol
Exact Mass650.01
IUPAC Name—
SMILESNc1cc(/N=N/c2cc(/N=N/c3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c34)c(O)cc2O)ccc1[N+](=O)[O-].[Na].[Na]
InChIInChI=1S/C22H16N6O11S2.2Na/c23-14-5-11(1-2-18(14)28(32)33)24-25-15-8-16(20(30)9-19(15)29)26-27-17-6-12(40(34,35)36)3-10-4-13(41(37,38)39)7-21(31)22(10)17;;/h1-9,29-31H,23H2,(H,34,35,36)(H,37,38,39);;/b25-24+,27-26+;;
InChIKeyZYPPFFNHSVNZRP-JQIYNFIASA-N
XLogP4.01
TPSA288.03 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.52
LogP ≤ 54.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 170852673
CID 170852673
5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 54736299
5-amino-4-hydroxy-8-[(2-nitro-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136610984
CID 170845739
CID 170845739
5-[(3-amino-4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135665142
4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 136785108
4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 165363378
4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 165363750
disodium;4-[[2,4-dihydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate
CID 135854084
3-[[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135812913
4-[[2,4-dihydroxy-5-[(4-hydroxyphenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136679511
CID 173140388
CID 173140388

Frequently Asked Questions

What is the IUPAC name of CID 137176581?
The IUPAC name of CID 137176581 (CID 137176581) is not available.
What is the SMILES notation for CID 137176581?
The canonical SMILES for CID 137176581 is Nc1cc(/N=N/c2cc(/N=N/c3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c34)c(O)cc2O)ccc1[N+](=O)[O-].[Na].[Na].
What is the InChIKey of CID 137176581?
The InChIKey is ZYPPFFNHSVNZRP-JQIYNFIASA-N. The full InChI is InChI=1S/C22H16N6O11S2.2Na/c23-14-5-11(1-2-18(14)28(32)33)24-25-15-8-16(20(30)9-19(15)29)26-27-17-6-12(40(34,35)36)3-10-4-13(41(37,38)39)7-21(31)22(10)17;;/h1-9,29-31H,23H2,(H,34,35,36)(H,37,38,39);;/b25-24+,27-26+;;.
What are the key properties of CID 137176581?
CID 137176581 has a molecular weight of 650.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137176581 is sourced from PubChem (CID 137176581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).