4-[[7-[(8Z)-1,6-dihydroxy-8-[[(2-hydroxy-4-sulfonaphthalen-1-yl)amino]methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]-3-hydroxynaphthalene-1-sulfonic acid

C50H44N2O14S2 — CID 176732788

IUPAC4-[[7-[(8Z)-1,6-dihydroxy-8-[[(2-hydroxy-4-sulfonaphthalen-1-yl)amino]methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]-3-hydroxynaphthalene-1-sulfonic acid
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/Nc1c(O)cc(S(=O)(=O)O)c4ccccc14)C(=O)C(O)=C3C(C)C)C(=CNc1c(O)cc(S(=O)(=O)O)c3ccccc13)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C50H44N2O14S2/c1-21(2)37-29-15-23(5)39(47(57)41(29)31(45(55)49(37)59)19-51-43-27-13-9-7-11-25(27)35(17-33(43)53)67(61,62)63)40-24(6)16-30-38(22(3)4)50(60)46(56)32(42(30)48(40)58)20-52-44-28-14-10-8-12-26(28)36(18-34(44)54)68(64,65)66/h7-22,51-54,57-60H,1-6H3,(H,61,62,63)(H,64,65,66)/b31-19-,32-20?
InChIKeyXZIBEPNTWMTLGZ-QZSAURATSA-N
MW961.04 g/mol
LogP9.51
Rot. Bonds9

About 4-[[7-[(8Z)-1,6-dihydroxy-8-[[(2-hydroxy-4-sulfonaphthalen-1-yl)amino]methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]-3-hydroxynaphthalene-1-sulfonic acid

4-[[7-[(8Z)-1,6-dihydroxy-8-[[(2-hydroxy-4-sulfonaphthalen-1-yl)amino]methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]-3-hydroxynaphthalene-1-sulfonic acid (PubChem CID 176732788) has the molecular formula C50H44N2O14S2 and a molecular weight of 961.04 g/mol. Its IUPAC name is 4-[[7-[(8Z)-1,6-dihydroxy-8-[[(2-hydroxy-4-sulfonaphthalen-1-yl)amino]methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]-3-hydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-[[7-[(8Z)-1,6-dihydroxy-8-[[(2-hydroxy-4-sulfonaphthalen-1-yl)amino]methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]-3-hydroxynaphthalene-1-sulfonic acid
PubChem CID176732788
Molecular FormulaC50H44N2O14S2
Molecular Weight961.04 g/mol
Exact Mass960.22
IUPAC Name4-[[7-[(8Z)-1,6-dihydroxy-8-[[(2-hydroxy-4-sulfonaphthalen-1-yl)amino]methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]-3-hydroxynaphthalene-1-sulfonic acid
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/Nc1c(O)cc(S(=O)(=O)O)c4ccccc14)C(=O)C(O)=C3C(C)C)C(=CNc1c(O)cc(S(=O)(=O)O)c3ccccc13)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C50H44N2O14S2/c1-21(2)37-29-15-23(5)39(47(57)41(29)31(45(55)49(37)59)19-51-43-27-13-9-7-11-25(27)35(17-33(43)53)67(61,62)63)40-24(6)16-30-38(22(3)4)50(60)46(56)32(42(30)48(40)58)20-52-44-28-14-10-8-12-26(28)36(18-34(44)54)68(64,65)66/h7-22,51-54,57-60H,1-6H3,(H,61,62,63)(H,64,65,66)/b31-19-,32-20?
InChIKeyXZIBEPNTWMTLGZ-QZSAURATSA-N
XLogP9.51
TPSA288.32 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500961.04
LogP ≤ 59.51
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[(8Z)-1,6-dihydroxy-8-[[(2-hydroxy-4-sulfonaphthalen-1-yl)amino]methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]-3-hydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 4-[[7-[(8Z)-1,6-dihydroxy-8-[[(2-hydroxy-4-sulfonaphthalen-1-yl)amino]methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]-3-hydroxynaphthalene-1-sulfonic acid (CID 176732788) is 4-[[7-[(8Z)-1,6-dihydroxy-8-[[(2-hydroxy-4-sulfonaphthalen-1-yl)amino]methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]-3-hydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-[[7-[(8Z)-1,6-dihydroxy-8-[[(2-hydroxy-4-sulfonaphthalen-1-yl)amino]methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]-3-hydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 4-[[7-[(8Z)-1,6-dihydroxy-8-[[(2-hydroxy-4-sulfonaphthalen-1-yl)amino]methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]-3-hydroxynaphthalene-1-sulfonic acid is Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/Nc1c(O)cc(S(=O)(=O)O)c4ccccc14)C(=O)C(O)=C3C(C)C)C(=CNc1c(O)cc(S(=O)(=O)O)c3ccccc13)C(=O)C(O)=C2C(C)C.
What is the InChIKey of 4-[[7-[(8Z)-1,6-dihydroxy-8-[[(2-hydroxy-4-sulfonaphthalen-1-yl)amino]methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]-3-hydroxynaphthalene-1-sulfonic acid?
The InChIKey is XZIBEPNTWMTLGZ-QZSAURATSA-N. The full InChI is InChI=1S/C50H44N2O14S2/c1-21(2)37-29-15-23(5)39(47(57)41(29)31(45(55)49(37)59)19-51-43-27-13-9-7-11-25(27)35(17-33(43)53)67(61,62)63)40-24(6)16-30-38(22(3)4)50(60)46(56)32(42(30)48(40)58)20-52-44-28-14-10-8-12-26(28)36(18-34(44)54)68(64,65)66/h7-22,51-54,57-60H,1-6H3,(H,61,62,63)(H,64,65,66)/b31-19-,32-20?.
What are the key properties of 4-[[7-[(8Z)-1,6-dihydroxy-8-[[(2-hydroxy-4-sulfonaphthalen-1-yl)amino]methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]-3-hydroxynaphthalene-1-sulfonic acid?
4-[[7-[(8Z)-1,6-dihydroxy-8-[[(2-hydroxy-4-sulfonaphthalen-1-yl)amino]methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]-3-hydroxynaphthalene-1-sulfonic acid has a molecular weight of 961.04 g/mol, XLogP of 9.51, 9 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[(8Z)-1,6-dihydroxy-8-[[(2-hydroxy-4-sulfonaphthalen-1-yl)amino]methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]-3-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 176732788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).