4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid

C32H38N2O6S — CID 3019955

IUPAC4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid
SMILESCCCCCCCCCCCCOc1cc(Nc2ccc(S(=O)(=O)O)cc2)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C32H38N2O6S/c1-2-3-4-5-6-7-8-9-10-13-20-40-27-21-26(34-22-16-18-23(19-17-22)41(37,38)39)28-29(30(27)33)32(36)25-15-12-11-14-24(25)31(28)35/h11-12,14-19,21,34H,2-10,13,20,33H2,1H3,(H,37,38,39)
InChIKeyIAUGPPADAYOUIB-UHFFFAOYSA-N
MW578.73 g/mol
LogP7.33
Rot. Bonds15

About 4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid

4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid (PubChem CID 3019955) has the molecular formula C32H38N2O6S and a molecular weight of 578.73 g/mol. Its IUPAC name is 4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid
PubChem CID3019955
Molecular FormulaC32H38N2O6S
Molecular Weight578.73 g/mol
Exact Mass578.25
IUPAC Name4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid
SMILESCCCCCCCCCCCCOc1cc(Nc2ccc(S(=O)(=O)O)cc2)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C32H38N2O6S/c1-2-3-4-5-6-7-8-9-10-13-20-40-27-21-26(34-22-16-18-23(19-17-22)41(37,38)39)28-29(30(27)33)32(36)25-15-12-11-14-24(25)31(28)35/h11-12,14-19,21,34H,2-10,13,20,33H2,1H3,(H,37,38,39)
InChIKeyIAUGPPADAYOUIB-UHFFFAOYSA-N
XLogP7.33
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.73
LogP ≤ 57.33
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': '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

1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione
CID 90068747
1-amino-4-hydroxy-2-pentoxyanthracene-9,10-dione
CID 20695780
1-amino-4-anilino-2-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane
CID 158516928
(4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate
CID 90068744
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid
CID 25114303
[1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate
CID 70131336
4-hexoxy-3-methylbenzenesulfonic acid
CID 87682084
1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid
CID 142727983
1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid
CID 19926837
4-decoxy-1,2-dihydroxyanthracene-9,10-dione
CID 134215182
(4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate
CID 14149643
5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
CID 59079121

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid?
The IUPAC name of 4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid (CID 3019955) is 4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid.
What is the SMILES notation for 4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid?
The canonical SMILES for 4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid is CCCCCCCCCCCCOc1cc(Nc2ccc(S(=O)(=O)O)cc2)c2c(c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid?
The InChIKey is IAUGPPADAYOUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O6S/c1-2-3-4-5-6-7-8-9-10-13-20-40-27-21-26(34-22-16-18-23(19-17-22)41(37,38)39)28-29(30(27)33)32(36)25-15-12-11-14-24(25)31(28)35/h11-12,14-19,21,34H,2-10,13,20,33H2,1H3,(H,37,38,39).
What are the key properties of 4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid?
4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid has a molecular weight of 578.73 g/mol, XLogP of 7.33, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid is sourced from PubChem (CID 3019955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).