2-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]-5-ethoxybenzenesulfonic acid

C28H28N2O6S — CID 21118561

IUPAC2-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]-5-ethoxybenzenesulfonic acid
SMILESCCOc1ccc(Nc2ccc(NC3CCCCC3)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C28H28N2O6S/c1-2-36-18-12-13-21(24(16-18)37(33,34)35)30-23-15-14-22(29-17-8-4-3-5-9-17)25-26(23)28(32)20-11-7-6-10-19(20)27(25)31/h6-7,10-17,29-30H,2-5,8-9H2,1H3,(H,33,34,35)
InChIKeyRNLKPVSGRBSVMR-UHFFFAOYSA-N
MW520.61 g/mol
LogP5.60
Rot. Bonds7

About 2-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]-5-ethoxybenzenesulfonic acid

2-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]-5-ethoxybenzenesulfonic acid (PubChem CID 21118561) has the molecular formula C28H28N2O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]-5-ethoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]-5-ethoxybenzenesulfonic acid
PubChem CID21118561
Molecular FormulaC28H28N2O6S
Molecular Weight520.61 g/mol
Exact Mass520.17
IUPAC Name2-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]-5-ethoxybenzenesulfonic acid
SMILESCCOc1ccc(Nc2ccc(NC3CCCCC3)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C28H28N2O6S/c1-2-36-18-12-13-21(24(16-18)37(33,34)35)30-23-15-14-22(29-17-8-4-3-5-9-17)25-26(23)28(32)20-11-7-6-10-19(20)27(25)31/h6-7,10-17,29-30H,2-5,8-9H2,1H3,(H,33,34,35)
InChIKeyRNLKPVSGRBSVMR-UHFFFAOYSA-N
XLogP5.60
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]-5-ethoxybenzenesulfonic acid?
The IUPAC name of 2-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]-5-ethoxybenzenesulfonic acid (CID 21118561) is 2-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]-5-ethoxybenzenesulfonic acid.
What is the SMILES notation for 2-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]-5-ethoxybenzenesulfonic acid?
The canonical SMILES for 2-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]-5-ethoxybenzenesulfonic acid is CCOc1ccc(Nc2ccc(NC3CCCCC3)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]-5-ethoxybenzenesulfonic acid?
The InChIKey is RNLKPVSGRBSVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6S/c1-2-36-18-12-13-21(24(16-18)37(33,34)35)30-23-15-14-22(29-17-8-4-3-5-9-17)25-26(23)28(32)20-11-7-6-10-19(20)27(25)31/h6-7,10-17,29-30H,2-5,8-9H2,1H3,(H,33,34,35).
What are the key properties of 2-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]-5-ethoxybenzenesulfonic acid?
2-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]-5-ethoxybenzenesulfonic acid has a molecular weight of 520.61 g/mol, XLogP of 5.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]-5-ethoxybenzenesulfonic acid is sourced from PubChem (CID 21118561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).