CID 170839406

C27H20N4Na2O9S2 — CID 170839406

IUPAC—
SMILESO=c1c(CO)cc(=NNc2ccc(S(=O)(=O)O)c3ccccc23)c(=O)c1=NNc1ccc(S(=O)(=O)O)c2ccccc12.[Na].[Na]
InChIInChI=1S/C27H20N4O9S2.2Na/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21;;/h1-13,28-29,32H,14H2,(H,35,36,37)(H,38,39,40);;
InChIKeyTVHIILUEYTWEBF-UHFFFAOYSA-N
MW654.59 g/mol
LogP0.67
Rot. Bonds7

About CID 170839406

CID 170839406 (PubChem CID 170839406) has the molecular formula C27H20N4Na2O9S2 and a molecular weight of 654.59 g/mol.

Molecular Properties

Compound NameCID 170839406
PubChem CID170839406
Molecular FormulaC27H20N4Na2O9S2
Molecular Weight654.59 g/mol
Exact Mass654.05
IUPAC Name—
SMILESO=c1c(CO)cc(=NNc2ccc(S(=O)(=O)O)c3ccccc23)c(=O)c1=NNc1ccc(S(=O)(=O)O)c2ccccc12.[Na].[Na]
InChIInChI=1S/C27H20N4O9S2.2Na/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21;;/h1-13,28-29,32H,14H2,(H,35,36,37)(H,38,39,40);;
InChIKeyTVHIILUEYTWEBF-UHFFFAOYSA-N
XLogP0.67
TPSA211.89 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.59
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-[(2Z)-2-[(5Z)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid
CID 54598716
4-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(7-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid
CID 138395874
disodium;4-[(2E)-2-[(5Z)-4,6-dioxo-5-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonate
CID 71773123
2-[2-[4,6-dioxo-5-[(5-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid
CID 73170005
(3Z)-3-[[4-[4-[(2Z)-2-[(5E)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 54611660
4-anilinonaphthalene-1-sulfonic acid
CID 23333412
4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
CID 15258357
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
4-(methylcarbamothioylamino)naphthalene-1-sulfonic acid
CID 59940230
4-hydroxynaphthalene-1-sulfonic acid
CID 6791
4-[(2E)-2-[(5E)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 58321341
4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 6366478

Frequently Asked Questions

What is the IUPAC name of CID 170839406?
The IUPAC name of CID 170839406 (CID 170839406) is not available.
What is the SMILES notation for CID 170839406?
The canonical SMILES for CID 170839406 is O=c1c(CO)cc(=NNc2ccc(S(=O)(=O)O)c3ccccc23)c(=O)c1=NNc1ccc(S(=O)(=O)O)c2ccccc12.[Na].[Na].
What is the InChIKey of CID 170839406?
The InChIKey is TVHIILUEYTWEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O9S2.2Na/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21;;/h1-13,28-29,32H,14H2,(H,35,36,37)(H,38,39,40);;.
What are the key properties of CID 170839406?
CID 170839406 has a molecular weight of 654.59 g/mol, XLogP of 0.67, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170839406 is sourced from PubChem (CID 170839406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).