1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid

C19H18N2O5S — CID 46228586

IUPAC1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(NC2CCCC2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18N2O5S/c20-17-14(27(24,25)26)9-13(21-10-5-1-2-6-10)15-16(17)19(23)12-8-4-3-7-11(12)18(15)22/h3-4,7-10,21H,1-2,5-6,20H2,(H,24,25,26)
InChIKeyIJIFYLLIFLAPHW-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.65
Rot. Bonds3

About 1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 46228586) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID46228586
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(NC2CCCC2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18N2O5S/c20-17-14(27(24,25)26)9-13(21-10-5-1-2-6-10)15-16(17)19(23)12-8-4-3-7-11(12)18(15)22/h3-4,7-10,21H,1-2,5-6,20H2,(H,24,25,26)
InChIKeyIJIFYLLIFLAPHW-UHFFFAOYSA-N
XLogP2.65
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid (CID 46228586) is 1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc(NC2CCCC2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is IJIFYLLIFLAPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c20-17-14(27(24,25)26)9-13(21-10-5-1-2-6-10)15-16(17)19(23)12-8-4-3-7-11(12)18(15)22/h3-4,7-10,21H,1-2,5-6,20H2,(H,24,25,26).
What are the key properties of 1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 386.43 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 46228586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).