1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid

C22H25NO5S — CID 142727983

IUPAC1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid
SMILESCCCCCCCCc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H25NO5S/c1-2-3-4-5-6-7-10-14-13-17(29(26,27)28)20(23)19-18(14)21(24)15-11-8-9-12-16(15)22(19)25/h8-9,11-13H,2-7,10,23H2,1H3,(H,26,27,28)
InChIKeyMAZTWGSRAPJULY-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.19
Rot. Bonds8

About 1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 142727983) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID142727983
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid
SMILESCCCCCCCCc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H25NO5S/c1-2-3-4-5-6-7-10-14-13-17(29(26,27)28)20(23)19-18(14)21(24)15-11-8-9-12-16(15)22(19)25/h8-9,11-13H,2-7,10,23H2,1H3,(H,26,27,28)
InChIKeyMAZTWGSRAPJULY-UHFFFAOYSA-N
XLogP4.19
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hexylazulene-1-sulfonic acid
CID 102439861
sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 174871470
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
sodium 2-decylbenzenesulfonic acid
CID 23072893
2,5-dipropyl-4-undecylbenzenesulfonic acid
CID 102390588
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
1-amino-4-(anilino-ethyl-hydroxy-λ4-sulfanyl)-9,10-dioxoanthracene-2-sulfonic acid
CID 174258076

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid (CID 142727983) is 1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid is CCCCCCCCc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is MAZTWGSRAPJULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-2-3-4-5-6-7-10-14-13-17(29(26,27)28)20(23)19-18(14)21(24)15-11-8-9-12-16(15)22(19)25/h8-9,11-13H,2-7,10,23H2,1H3,(H,26,27,28).
What are the key properties of 1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 415.51 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 142727983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).