1-[3-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2,4,6-trimethylanilino]-4-[3-[3-(2-hydroxyethoxy)propylsulfonyl]-2,4,6-trimethylanilino]anthracene-9,10-dione

C42H51N3O8S — CID 159654050

IUPAC1-[3-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2,4,6-trimethylanilino]-4-[3-[3-(2-hydroxyethoxy)propylsulfonyl]-2,4,6-trimethylanilino]anthracene-9,10-dione
SMILESCc1cc(C)c(Nc2ccc(Nc3c(C)cc(C)c(S(=O)(=O)CCCOCCO)c3C)c3c2C(=O)c2ccccc2C3=O)c(C)c1CNCCOCCO
InChIInChI=1S/C42H51N3O8S/c1-25-22-26(2)38(29(5)33(25)24-43-14-18-53-20-16-47)44-34-12-13-35(37-36(34)40(48)31-10-7-8-11-32(31)41(37)49)45-39-27(3)23-28(4)42(30(39)6)54(50,51)21-9-17-52-19-15-46/h7-8,10-13,22-23,43-47H,9,14-21,24H2,1-6H3
InChIKeyMRYIBIVFDVLYCW-UHFFFAOYSA-N
MW757.95 g/mol
LogP6.07
Rot. Bonds18

About 1-[3-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2,4,6-trimethylanilino]-4-[3-[3-(2-hydroxyethoxy)propylsulfonyl]-2,4,6-trimethylanilino]anthracene-9,10-dione

1-[3-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2,4,6-trimethylanilino]-4-[3-[3-(2-hydroxyethoxy)propylsulfonyl]-2,4,6-trimethylanilino]anthracene-9,10-dione (PubChem CID 159654050) has the molecular formula C42H51N3O8S and a molecular weight of 757.95 g/mol. Its IUPAC name is 1-[3-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2,4,6-trimethylanilino]-4-[3-[3-(2-hydroxyethoxy)propylsulfonyl]-2,4,6-trimethylanilino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[3-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2,4,6-trimethylanilino]-4-[3-[3-(2-hydroxyethoxy)propylsulfonyl]-2,4,6-trimethylanilino]anthracene-9,10-dione
PubChem CID159654050
Molecular FormulaC42H51N3O8S
Molecular Weight757.95 g/mol
Exact Mass757.34
IUPAC Name1-[3-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2,4,6-trimethylanilino]-4-[3-[3-(2-hydroxyethoxy)propylsulfonyl]-2,4,6-trimethylanilino]anthracene-9,10-dione
SMILESCc1cc(C)c(Nc2ccc(Nc3c(C)cc(C)c(S(=O)(=O)CCCOCCO)c3C)c3c2C(=O)c2ccccc2C3=O)c(C)c1CNCCOCCO
InChIInChI=1S/C42H51N3O8S/c1-25-22-26(2)38(29(5)33(25)24-43-14-18-53-20-16-47)44-34-12-13-35(37-36(34)40(48)31-10-7-8-11-32(31)41(37)49)45-39-27(3)23-28(4)42(30(39)6)54(50,51)21-9-17-52-19-15-46/h7-8,10-13,22-23,43-47H,9,14-21,24H2,1-6H3
InChIKeyMRYIBIVFDVLYCW-UHFFFAOYSA-N
XLogP6.07
TPSA163.29 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.95
LogP ≤ 56.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2,4,6-trimethylanilino]-4-[3-[3-(2-hydroxyethoxy)propylsulfonyl]-2,4,6-trimethylanilino]anthracene-9,10-dione?
The IUPAC name of 1-[3-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2,4,6-trimethylanilino]-4-[3-[3-(2-hydroxyethoxy)propylsulfonyl]-2,4,6-trimethylanilino]anthracene-9,10-dione (CID 159654050) is 1-[3-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2,4,6-trimethylanilino]-4-[3-[3-(2-hydroxyethoxy)propylsulfonyl]-2,4,6-trimethylanilino]anthracene-9,10-dione.
What is the SMILES notation for 1-[3-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2,4,6-trimethylanilino]-4-[3-[3-(2-hydroxyethoxy)propylsulfonyl]-2,4,6-trimethylanilino]anthracene-9,10-dione?
The canonical SMILES for 1-[3-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2,4,6-trimethylanilino]-4-[3-[3-(2-hydroxyethoxy)propylsulfonyl]-2,4,6-trimethylanilino]anthracene-9,10-dione is Cc1cc(C)c(Nc2ccc(Nc3c(C)cc(C)c(S(=O)(=O)CCCOCCO)c3C)c3c2C(=O)c2ccccc2C3=O)c(C)c1CNCCOCCO.
What is the InChIKey of 1-[3-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2,4,6-trimethylanilino]-4-[3-[3-(2-hydroxyethoxy)propylsulfonyl]-2,4,6-trimethylanilino]anthracene-9,10-dione?
The InChIKey is MRYIBIVFDVLYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N3O8S/c1-25-22-26(2)38(29(5)33(25)24-43-14-18-53-20-16-47)44-34-12-13-35(37-36(34)40(48)31-10-7-8-11-32(31)41(37)49)45-39-27(3)23-28(4)42(30(39)6)54(50,51)21-9-17-52-19-15-46/h7-8,10-13,22-23,43-47H,9,14-21,24H2,1-6H3.
What are the key properties of 1-[3-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2,4,6-trimethylanilino]-4-[3-[3-(2-hydroxyethoxy)propylsulfonyl]-2,4,6-trimethylanilino]anthracene-9,10-dione?
1-[3-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2,4,6-trimethylanilino]-4-[3-[3-(2-hydroxyethoxy)propylsulfonyl]-2,4,6-trimethylanilino]anthracene-9,10-dione has a molecular weight of 757.95 g/mol, XLogP of 6.07, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2,4,6-trimethylanilino]-4-[3-[3-(2-hydroxyethoxy)propylsulfonyl]-2,4,6-trimethylanilino]anthracene-9,10-dione is sourced from PubChem (CID 159654050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).