3-[[4-amino-9,10-dioxo-3-[2-sulfo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid

C37H40N2O9S2 — CID 3017706

IUPAC3-[[4-amino-9,10-dioxo-3-[2-sulfo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1Nc1cc(Oc2ccc(C(C)(C)CC(C)(C)C)cc2S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C37H40N2O9S2/c1-19-15-20(2)35(50(45,46)47)21(3)32(19)39-25-17-27(31(38)30-29(25)33(40)23-11-9-10-12-24(23)34(30)41)48-26-14-13-22(16-28(26)49(42,43)44)37(7,8)18-36(4,5)6/h9-17,39H,18,38H2,1-8H3,(H,42,43,44)(H,45,46,47)
InChIKeyCUBRDDBWRBRJIH-UHFFFAOYSA-N
MW720.87 g/mol
LogP7.71
Rot. Bonds8

About 3-[[4-amino-9,10-dioxo-3-[2-sulfo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid

3-[[4-amino-9,10-dioxo-3-[2-sulfo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid (PubChem CID 3017706) has the molecular formula C37H40N2O9S2 and a molecular weight of 720.87 g/mol. Its IUPAC name is 3-[[4-amino-9,10-dioxo-3-[2-sulfo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-amino-9,10-dioxo-3-[2-sulfo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid
PubChem CID3017706
Molecular FormulaC37H40N2O9S2
Molecular Weight720.87 g/mol
Exact Mass720.22
IUPAC Name3-[[4-amino-9,10-dioxo-3-[2-sulfo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1Nc1cc(Oc2ccc(C(C)(C)CC(C)(C)C)cc2S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C37H40N2O9S2/c1-19-15-20(2)35(50(45,46)47)21(3)32(19)39-25-17-27(31(38)30-29(25)33(40)23-11-9-10-12-24(23)34(30)41)48-26-14-13-22(16-28(26)49(42,43)44)37(7,8)18-36(4,5)6/h9-17,39H,18,38H2,1-8H3,(H,42,43,44)(H,45,46,47)
InChIKeyCUBRDDBWRBRJIH-UHFFFAOYSA-N
XLogP7.71
TPSA190.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.87
LogP ≤ 57.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 3-[[4-amino-9,10-dioxo-3-[2-sulfo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid?
The IUPAC name of 3-[[4-amino-9,10-dioxo-3-[2-sulfo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid (CID 3017706) is 3-[[4-amino-9,10-dioxo-3-[2-sulfo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid.
What is the SMILES notation for 3-[[4-amino-9,10-dioxo-3-[2-sulfo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid?
The canonical SMILES for 3-[[4-amino-9,10-dioxo-3-[2-sulfo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid is Cc1cc(C)c(S(=O)(=O)O)c(C)c1Nc1cc(Oc2ccc(C(C)(C)CC(C)(C)C)cc2S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-[[4-amino-9,10-dioxo-3-[2-sulfo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid?
The InChIKey is CUBRDDBWRBRJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O9S2/c1-19-15-20(2)35(50(45,46)47)21(3)32(19)39-25-17-27(31(38)30-29(25)33(40)23-11-9-10-12-24(23)34(30)41)48-26-14-13-22(16-28(26)49(42,43)44)37(7,8)18-36(4,5)6/h9-17,39H,18,38H2,1-8H3,(H,42,43,44)(H,45,46,47).
What are the key properties of 3-[[4-amino-9,10-dioxo-3-[2-sulfo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid?
3-[[4-amino-9,10-dioxo-3-[2-sulfo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid has a molecular weight of 720.87 g/mol, XLogP of 7.71, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-9,10-dioxo-3-[2-sulfo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid is sourced from PubChem (CID 3017706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).