4-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(4-sulfoanilino)methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonic acid

C42H40N2O12S2 — CID 6820657

IUPAC4-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(4-sulfoanilino)methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonic acid
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNc1ccc(S(=O)(=O)O)cc1)C(=O)C(O)=C3C(C)C)C(=CNc1ccc(S(=O)(=O)O)cc1)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C42H40N2O12S2/c1-19(2)31-27-15-21(5)33(39(47)35(27)29(37(45)41(31)49)17-43-23-7-11-25(12-8-23)57(51,52)53)34-22(6)16-28-32(20(3)4)42(50)38(46)30(36(28)40(34)48)18-44-24-9-13-26(14-10-24)58(54,55)56/h7-20,43-44,47-50H,1-6H3,(H,51,52,53)(H,54,55,56)
InChIKeyVTOIIXMLIHBJBW-UHFFFAOYSA-N
MW828.92 g/mol
LogP7.80
Rot. Bonds9

About 4-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(4-sulfoanilino)methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonic acid

4-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(4-sulfoanilino)methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonic acid (PubChem CID 6820657) has the molecular formula C42H40N2O12S2 and a molecular weight of 828.92 g/mol. Its IUPAC name is 4-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(4-sulfoanilino)methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(4-sulfoanilino)methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonic acid
PubChem CID6820657
Molecular FormulaC42H40N2O12S2
Molecular Weight828.92 g/mol
Exact Mass828.20
IUPAC Name4-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(4-sulfoanilino)methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonic acid
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNc1ccc(S(=O)(=O)O)cc1)C(=O)C(O)=C3C(C)C)C(=CNc1ccc(S(=O)(=O)O)cc1)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C42H40N2O12S2/c1-19(2)31-27-15-21(5)33(39(47)35(27)29(37(45)41(31)49)17-43-23-7-11-25(12-8-23)57(51,52)53)34-22(6)16-28-32(20(3)4)42(50)38(46)30(36(28)40(34)48)18-44-24-9-13-26(14-10-24)58(54,55)56/h7-20,43-44,47-50H,1-6H3,(H,51,52,53)(H,54,55,56)
InChIKeyVTOIIXMLIHBJBW-UHFFFAOYSA-N
XLogP7.80
TPSA247.86 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500828.92
LogP ≤ 57.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(4-sulfoanilino)methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(4-sulfoanilino)methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonic acid?
The IUPAC name of 4-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(4-sulfoanilino)methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonic acid (CID 6820657) is 4-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(4-sulfoanilino)methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(4-sulfoanilino)methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonic acid?
The canonical SMILES for 4-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(4-sulfoanilino)methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonic acid is Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNc1ccc(S(=O)(=O)O)cc1)C(=O)C(O)=C3C(C)C)C(=CNc1ccc(S(=O)(=O)O)cc1)C(=O)C(O)=C2C(C)C.
What is the InChIKey of 4-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(4-sulfoanilino)methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonic acid?
The InChIKey is VTOIIXMLIHBJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O12S2/c1-19(2)31-27-15-21(5)33(39(47)35(27)29(37(45)41(31)49)17-43-23-7-11-25(12-8-23)57(51,52)53)34-22(6)16-28-32(20(3)4)42(50)38(46)30(36(28)40(34)48)18-44-24-9-13-26(14-10-24)58(54,55)56/h7-20,43-44,47-50H,1-6H3,(H,51,52,53)(H,54,55,56).
What are the key properties of 4-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(4-sulfoanilino)methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonic acid?
4-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(4-sulfoanilino)methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonic acid has a molecular weight of 828.92 g/mol, XLogP of 7.80, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(4-sulfoanilino)methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonic acid is sourced from PubChem (CID 6820657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).