sodium 5-[[9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracen-1-yl]amino]-2-ethoxybenzenesulfonate

C31H33N2NaO6S — CID 23662457

IUPACsodium 5-[[9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracen-1-yl]amino]-2-ethoxybenzenesulfonate
SMILESCCOc1ccc(Nc2ccc(NC3CC(C)CC(C)(C)C3)c3c2C(=O)c2ccccc2C3=O)cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C31H34N2O6S.Na/c1-5-39-25-13-10-19(15-26(25)40(36,37)38)32-23-11-12-24(33-20-14-18(2)16-31(3,4)17-20)28-27(23)29(34)21-8-6-7-9-22(21)30(28)35;/h6-13,15,18,20,32-33H,5,14,16-17H2,1-4H3,(H,36,37,38);/q;+1/p-1
InChIKeyILMFZRGAFXBIQD-UHFFFAOYSA-M
MW584.67 g/mol
LogP3.14
Rot. Bonds7

About sodium 5-[[9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracen-1-yl]amino]-2-ethoxybenzenesulfonate

sodium 5-[[9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracen-1-yl]amino]-2-ethoxybenzenesulfonate (PubChem CID 23662457) has the molecular formula C31H33N2NaO6S and a molecular weight of 584.67 g/mol. Its IUPAC name is sodium 5-[[9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracen-1-yl]amino]-2-ethoxybenzenesulfonate.

Molecular Properties

Compound Namesodium 5-[[9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracen-1-yl]amino]-2-ethoxybenzenesulfonate
PubChem CID23662457
Molecular FormulaC31H33N2NaO6S
Molecular Weight584.67 g/mol
Exact Mass584.20
IUPAC Namesodium 5-[[9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracen-1-yl]amino]-2-ethoxybenzenesulfonate
SMILESCCOc1ccc(Nc2ccc(NC3CC(C)CC(C)(C)C3)c3c2C(=O)c2ccccc2C3=O)cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C31H34N2O6S.Na/c1-5-39-25-13-10-19(15-26(25)40(36,37)38)32-23-11-12-24(33-20-14-18(2)16-31(3,4)17-20)28-27(23)29(34)21-8-6-7-9-22(21)30(28)35;/h6-13,15,18,20,32-33H,5,14,16-17H2,1-4H3,(H,36,37,38);/q;+1/p-1
InChIKeyILMFZRGAFXBIQD-UHFFFAOYSA-M
XLogP3.14
TPSA124.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 5-[[9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracen-1-yl]amino]-2-ethoxybenzenesulfonate?
The IUPAC name of sodium 5-[[9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracen-1-yl]amino]-2-ethoxybenzenesulfonate (CID 23662457) is sodium 5-[[9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracen-1-yl]amino]-2-ethoxybenzenesulfonate.
What is the SMILES notation for sodium 5-[[9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracen-1-yl]amino]-2-ethoxybenzenesulfonate?
The canonical SMILES for sodium 5-[[9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracen-1-yl]amino]-2-ethoxybenzenesulfonate is CCOc1ccc(Nc2ccc(NC3CC(C)CC(C)(C)C3)c3c2C(=O)c2ccccc2C3=O)cc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 5-[[9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracen-1-yl]amino]-2-ethoxybenzenesulfonate?
The InChIKey is ILMFZRGAFXBIQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H34N2O6S.Na/c1-5-39-25-13-10-19(15-26(25)40(36,37)38)32-23-11-12-24(33-20-14-18(2)16-31(3,4)17-20)28-27(23)29(34)21-8-6-7-9-22(21)30(28)35;/h6-13,15,18,20,32-33H,5,14,16-17H2,1-4H3,(H,36,37,38);/q;+1/p-1.
What are the key properties of sodium 5-[[9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracen-1-yl]amino]-2-ethoxybenzenesulfonate?
sodium 5-[[9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracen-1-yl]amino]-2-ethoxybenzenesulfonate has a molecular weight of 584.67 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[[9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracen-1-yl]amino]-2-ethoxybenzenesulfonate is sourced from PubChem (CID 23662457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).