5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid

C38H42N2O8S2 — CID 59079121

IUPAC5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
SMILESCCCCCCc1ccc(Nc2ccc(Nc3ccc(CCCCCC)cc3S(=O)(=O)O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C38H42N2O8S2/c1-3-5-7-9-13-25-17-19-29(33(23-25)49(43,44)45)39-31-21-22-32(36-35(31)37(41)27-15-11-12-16-28(27)38(36)42)40-30-20-18-26(14-10-8-6-4-2)24-34(30)50(46,47)48/h11-12,15-24,39-40H,3-10,13-14H2,1-2H3,(H,43,44,45)(H,46,47,48)
InChIKeyWWZHWICZOGLMEG-UHFFFAOYSA-N
MW718.89 g/mol
LogP8.69
Rot. Bonds16

About 5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid

5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid (PubChem CID 59079121) has the molecular formula C38H42N2O8S2 and a molecular weight of 718.89 g/mol. Its IUPAC name is 5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
PubChem CID59079121
Molecular FormulaC38H42N2O8S2
Molecular Weight718.89 g/mol
Exact Mass718.24
IUPAC Name5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
SMILESCCCCCCc1ccc(Nc2ccc(Nc3ccc(CCCCCC)cc3S(=O)(=O)O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C38H42N2O8S2/c1-3-5-7-9-13-25-17-19-29(33(23-25)49(43,44)45)39-31-21-22-32(36-35(31)37(41)27-15-11-12-16-28(27)38(36)42)40-30-20-18-26(14-10-8-6-4-2)24-34(30)50(46,47)48/h11-12,15-24,39-40H,3-10,13-14H2,1-2H3,(H,43,44,45)(H,46,47,48)
InChIKeyWWZHWICZOGLMEG-UHFFFAOYSA-N
XLogP8.69
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.89
LogP ≤ 58.69
H-Bond Donors ≤ 54
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid with MolForge

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Related Compounds

5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
CID 171149334
2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid
CID 121242115
2-octylanthracene-9,10-dione
CID 141254876
1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid
CID 142727983
1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione
CID 159658247
3,7-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319195
1,8-bis(4-dodecylanilino)anthracene-9,10-dione
CID 5463778
5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291746
2-fluoro-4-pentadecylbenzenesulfonic acid
CID 87359699
5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401
3-hexylazulene-1-sulfonic acid
CID 102439861
(4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate
CID 90068744

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid?
The IUPAC name of 5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid (CID 59079121) is 5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid?
The canonical SMILES for 5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid is CCCCCCc1ccc(Nc2ccc(Nc3ccc(CCCCCC)cc3S(=O)(=O)O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid?
The InChIKey is WWZHWICZOGLMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O8S2/c1-3-5-7-9-13-25-17-19-29(33(23-25)49(43,44)45)39-31-21-22-32(36-35(31)37(41)27-15-11-12-16-28(27)38(36)42)40-30-20-18-26(14-10-8-6-4-2)24-34(30)50(46,47)48/h11-12,15-24,39-40H,3-10,13-14H2,1-2H3,(H,43,44,45)(H,46,47,48).
What are the key properties of 5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid?
5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid has a molecular weight of 718.89 g/mol, XLogP of 8.69, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 59079121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).