1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid

C22H25N3O6S — CID 57026545

IUPAC1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(NC2CCC(NCCO)CC2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H25N3O6S/c23-20-17(32(29,30)31)11-16(25-13-7-5-12(6-8-13)24-9-10-26)18-19(20)22(28)15-4-2-1-3-14(15)21(18)27/h1-4,11-13,24-26H,5-10,23H2,(H,29,30,31)
InChIKeyHYEUXZAXNKUPPI-UHFFFAOYSA-N
MW459.52 g/mol
LogP1.60
Rot. Bonds6

About 1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 57026545) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID57026545
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(NC2CCC(NCCO)CC2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H25N3O6S/c23-20-17(32(29,30)31)11-16(25-13-7-5-12(6-8-13)24-9-10-26)18-19(20)22(28)15-4-2-1-3-14(15)21(18)27/h1-4,11-13,24-26H,5-10,23H2,(H,29,30,31)
InChIKeyHYEUXZAXNKUPPI-UHFFFAOYSA-N
XLogP1.60
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 51.60
H-Bond Donors ≤ 55
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'}

Analyze 1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228586
sodium N-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]ethanimidate
CID 102269309
1-amino-4-[[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid
CID 3023216
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
1-amino-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracene-2-sulfonic acid;methane
CID 159730242
sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 174871470
sodium 1-amino-4-[(4-tert-butylcyclohexyl)amino]-9,10-dioxoanthracene-2-sulfonate
CID 56943839
CID 170850565
CID 170850565
1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 71625732
1-amino-9,10-dioxo-4-(3-trimethoxysilylpropylamino)anthracene-2-sulfonic acid
CID 88887362
sodium;1-amino-4-(3-cyclopropylanilino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 173019632
1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid (CID 57026545) is 1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc(NC2CCC(NCCO)CC2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is HYEUXZAXNKUPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c23-20-17(32(29,30)31)11-16(25-13-7-5-12(6-8-13)24-9-10-26)18-19(20)22(28)15-4-2-1-3-14(15)21(18)27/h1-4,11-13,24-26H,5-10,23H2,(H,29,30,31).
What are the key properties of 1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 459.52 g/mol, XLogP of 1.60, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 57026545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).