1,4-bis(2,6-diethylanilino)anthracene-9,10-dione;N-ethyl-N-(2-hydroxyethyl)methanesulfonamide;N-ethyl-N-methylmethanesulfonamide

C43H58N4O7S2 — CID 91444846

IUPAC1,4-bis(2,6-diethylanilino)anthracene-9,10-dione;N-ethyl-N-(2-hydroxyethyl)methanesulfonamide;N-ethyl-N-methylmethanesulfonamide
SMILESCCN(C)S(C)(=O)=O.CCN(CCO)S(C)(=O)=O.CCc1cccc(CC)c1Nc1ccc(Nc2c(CC)cccc2CC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C34H34N2O2.C5H13NO3S.C4H11NO2S/c1-5-21-13-11-14-22(6-2)31(21)35-27-19-20-28(36-32-23(7-3)15-12-16-24(32)8-4)30-29(27)33(37)25-17-9-10-18-26(25)34(30)38;1-3-6(4-5-7)10(2,8)9;1-4-5(2)8(3,6)7/h9-20,35-36H,5-8H2,1-4H3;7H,3-5H2,1-2H3;4H2,1-3H3
InChIKeyBYZVTAPLMUJWRU-UHFFFAOYSA-N
MW807.09 g/mol
LogP7.36
Rot. Bonds14

About 1,4-bis(2,6-diethylanilino)anthracene-9,10-dione;N-ethyl-N-(2-hydroxyethyl)methanesulfonamide;N-ethyl-N-methylmethanesulfonamide

1,4-bis(2,6-diethylanilino)anthracene-9,10-dione;N-ethyl-N-(2-hydroxyethyl)methanesulfonamide;N-ethyl-N-methylmethanesulfonamide (PubChem CID 91444846) has the molecular formula C43H58N4O7S2 and a molecular weight of 807.09 g/mol. Its IUPAC name is 1,4-bis(2,6-diethylanilino)anthracene-9,10-dione;N-ethyl-N-(2-hydroxyethyl)methanesulfonamide;N-ethyl-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1,4-bis(2,6-diethylanilino)anthracene-9,10-dione;N-ethyl-N-(2-hydroxyethyl)methanesulfonamide;N-ethyl-N-methylmethanesulfonamide
PubChem CID91444846
Molecular FormulaC43H58N4O7S2
Molecular Weight807.09 g/mol
Exact Mass806.37
IUPAC Name1,4-bis(2,6-diethylanilino)anthracene-9,10-dione;N-ethyl-N-(2-hydroxyethyl)methanesulfonamide;N-ethyl-N-methylmethanesulfonamide
SMILESCCN(C)S(C)(=O)=O.CCN(CCO)S(C)(=O)=O.CCc1cccc(CC)c1Nc1ccc(Nc2c(CC)cccc2CC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C34H34N2O2.C5H13NO3S.C4H11NO2S/c1-5-21-13-11-14-22(6-2)31(21)35-27-19-20-28(36-32-23(7-3)15-12-16-24(32)8-4)30-29(27)33(37)25-17-9-10-18-26(25)34(30)38;1-3-6(4-5-7)10(2,8)9;1-4-5(2)8(3,6)7/h9-20,35-36H,5-8H2,1-4H3;7H,3-5H2,1-2H3;4H2,1-3H3
InChIKeyBYZVTAPLMUJWRU-UHFFFAOYSA-N
XLogP7.36
TPSA153.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.09
LogP ≤ 57.36
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-(2,6-diethyl-4-iodoanilino)-4-(2,6-diethyl-4-methylanilino)anthracene-9,10-dione
CID 142521055
1-[4-(aminomethyl)-2,6-diethylanilino]anthracene-9,10-dione
CID 151870924
N-ethyl-N-[3-[(2-methylphenyl)methylamino]propyl]methanesulfonamide
CID 54903438
1-[2-hydroxyethyl(methyl)amino]anthracene-9,10-dione
CID 12804072
3-[[4-amino-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenoxy]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide;3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide;N,N-bis(2-hydroxyethyl)methanesulfonamide
CID 160546393
N-benzyl-N-(2-hydroxyethyl)methanesulfonamide
CID 3329134
N-ethyl-N-[3-(4-phenylbutan-2-ylamino)propyl]methanesulfonamide
CID 61014351
N-ethyl-N-[3-(1-phenylpropylamino)propyl]methanesulfonamide
CID 61015402
N-ethyl-N-[3-[(2-hydroxy-2-phenylethyl)amino]propyl]methanesulfonamide
CID 61013662
N-ethyl-N-[3-[(2-methyl-1-phenylpropyl)amino]propyl]methanesulfonamide
CID 61014241
1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane
CID 171638845
N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide
CID 21486208

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2,6-diethylanilino)anthracene-9,10-dione;N-ethyl-N-(2-hydroxyethyl)methanesulfonamide;N-ethyl-N-methylmethanesulfonamide?
The IUPAC name of 1,4-bis(2,6-diethylanilino)anthracene-9,10-dione;N-ethyl-N-(2-hydroxyethyl)methanesulfonamide;N-ethyl-N-methylmethanesulfonamide (CID 91444846) is 1,4-bis(2,6-diethylanilino)anthracene-9,10-dione;N-ethyl-N-(2-hydroxyethyl)methanesulfonamide;N-ethyl-N-methylmethanesulfonamide.
What is the SMILES notation for 1,4-bis(2,6-diethylanilino)anthracene-9,10-dione;N-ethyl-N-(2-hydroxyethyl)methanesulfonamide;N-ethyl-N-methylmethanesulfonamide?
The canonical SMILES for 1,4-bis(2,6-diethylanilino)anthracene-9,10-dione;N-ethyl-N-(2-hydroxyethyl)methanesulfonamide;N-ethyl-N-methylmethanesulfonamide is CCN(C)S(C)(=O)=O.CCN(CCO)S(C)(=O)=O.CCc1cccc(CC)c1Nc1ccc(Nc2c(CC)cccc2CC)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,4-bis(2,6-diethylanilino)anthracene-9,10-dione;N-ethyl-N-(2-hydroxyethyl)methanesulfonamide;N-ethyl-N-methylmethanesulfonamide?
The InChIKey is BYZVTAPLMUJWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O2.C5H13NO3S.C4H11NO2S/c1-5-21-13-11-14-22(6-2)31(21)35-27-19-20-28(36-32-23(7-3)15-12-16-24(32)8-4)30-29(27)33(37)25-17-9-10-18-26(25)34(30)38;1-3-6(4-5-7)10(2,8)9;1-4-5(2)8(3,6)7/h9-20,35-36H,5-8H2,1-4H3;7H,3-5H2,1-2H3;4H2,1-3H3.
What are the key properties of 1,4-bis(2,6-diethylanilino)anthracene-9,10-dione;N-ethyl-N-(2-hydroxyethyl)methanesulfonamide;N-ethyl-N-methylmethanesulfonamide?
1,4-bis(2,6-diethylanilino)anthracene-9,10-dione;N-ethyl-N-(2-hydroxyethyl)methanesulfonamide;N-ethyl-N-methylmethanesulfonamide has a molecular weight of 807.09 g/mol, XLogP of 7.36, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2,6-diethylanilino)anthracene-9,10-dione;N-ethyl-N-(2-hydroxyethyl)methanesulfonamide;N-ethyl-N-methylmethanesulfonamide is sourced from PubChem (CID 91444846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).