sodium 3-[(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)amino]-2,4-diethyl-6-methylbenzenesulfonate

C31H27N2NaO6S — CID 23673690

IUPACsodium 3-[(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)amino]-2,4-diethyl-6-methylbenzenesulfonate
SMILESCCc1cc(C)c(S(=O)(=O)[O-])c(CC)c1Nc1cc(Oc2ccccc2)c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C31H28N2O6S.Na/c1-4-18-15-17(3)31(40(36,37)38)20(5-2)28(18)33-23-16-24(39-19-11-7-6-8-12-19)27(32)26-25(23)29(34)21-13-9-10-14-22(21)30(26)35;/h6-16,33H,4-5,32H2,1-3H3,(H,36,37,38);/q;+1/p-1
InChIKeyHTWGRXCSNNNIEK-UHFFFAOYSA-M
MW578.62 g/mol
LogP2.92
Rot. Bonds7

About sodium 3-[(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)amino]-2,4-diethyl-6-methylbenzenesulfonate

sodium 3-[(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)amino]-2,4-diethyl-6-methylbenzenesulfonate (PubChem CID 23673690) has the molecular formula C31H27N2NaO6S and a molecular weight of 578.62 g/mol. Its IUPAC name is sodium 3-[(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)amino]-2,4-diethyl-6-methylbenzenesulfonate.

Molecular Properties

Compound Namesodium 3-[(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)amino]-2,4-diethyl-6-methylbenzenesulfonate
PubChem CID23673690
Molecular FormulaC31H27N2NaO6S
Molecular Weight578.62 g/mol
Exact Mass578.15
IUPAC Namesodium 3-[(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)amino]-2,4-diethyl-6-methylbenzenesulfonate
SMILESCCc1cc(C)c(S(=O)(=O)[O-])c(CC)c1Nc1cc(Oc2ccccc2)c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C31H28N2O6S.Na/c1-4-18-15-17(3)31(40(36,37)38)20(5-2)28(18)33-23-16-24(39-19-11-7-6-8-12-19)27(32)26-25(23)29(34)21-13-9-10-14-22(21)30(26)35;/h6-16,33H,4-5,32H2,1-3H3,(H,36,37,38);/q;+1/p-1
InChIKeyHTWGRXCSNNNIEK-UHFFFAOYSA-M
XLogP2.92
TPSA138.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.62
LogP ≤ 52.92
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': 'aniline', '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 3-[(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)amino]-2,4-diethyl-6-methylbenzenesulfonate?
The IUPAC name of sodium 3-[(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)amino]-2,4-diethyl-6-methylbenzenesulfonate (CID 23673690) is sodium 3-[(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)amino]-2,4-diethyl-6-methylbenzenesulfonate.
What is the SMILES notation for sodium 3-[(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)amino]-2,4-diethyl-6-methylbenzenesulfonate?
The canonical SMILES for sodium 3-[(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)amino]-2,4-diethyl-6-methylbenzenesulfonate is CCc1cc(C)c(S(=O)(=O)[O-])c(CC)c1Nc1cc(Oc2ccccc2)c(N)c2c1C(=O)c1ccccc1C2=O.[Na+].
What is the InChIKey of sodium 3-[(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)amino]-2,4-diethyl-6-methylbenzenesulfonate?
The InChIKey is HTWGRXCSNNNIEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H28N2O6S.Na/c1-4-18-15-17(3)31(40(36,37)38)20(5-2)28(18)33-23-16-24(39-19-11-7-6-8-12-19)27(32)26-25(23)29(34)21-13-9-10-14-22(21)30(26)35;/h6-16,33H,4-5,32H2,1-3H3,(H,36,37,38);/q;+1/p-1.
What are the key properties of sodium 3-[(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)amino]-2,4-diethyl-6-methylbenzenesulfonate?
sodium 3-[(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)amino]-2,4-diethyl-6-methylbenzenesulfonate has a molecular weight of 578.62 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)amino]-2,4-diethyl-6-methylbenzenesulfonate is sourced from PubChem (CID 23673690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).