5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfonatophenoxy]benzenesulfonate

C28H16N2O11S2-2 — CID 59400465

IUPAC5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfonatophenoxy]benzenesulfonate
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(C)C5=O)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
InChIInChI=1S/C28H18N2O11S2/c1-13-3-9-19(21(11-13)42(35,36)37)41-20-10-4-14(12-22(20)43(38,39)40)30-27(33)17-7-5-15-23-16(26(32)29(2)25(15)31)6-8-18(24(17)23)28(30)34/h3-12H,1-2H3,(H,35,36,37)(H,38,39,40)/p-2
InChIKeyYOXYDTVAAFRWJY-UHFFFAOYSA-L
MW620.57 g/mol
LogP2.78
Rot. Bonds5

About 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfonatophenoxy]benzenesulfonate

5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfonatophenoxy]benzenesulfonate (PubChem CID 59400465) has the molecular formula C28H16N2O11S2-2 and a molecular weight of 620.57 g/mol. Its IUPAC name is 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfonatophenoxy]benzenesulfonate.

Molecular Properties

Compound Name5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfonatophenoxy]benzenesulfonate
PubChem CID59400465
Molecular FormulaC28H16N2O11S2-2
Molecular Weight620.57 g/mol
Exact Mass620.02
IUPAC Name5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfonatophenoxy]benzenesulfonate
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(C)C5=O)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
InChIInChI=1S/C28H18N2O11S2/c1-13-3-9-19(21(11-13)42(35,36)37)41-20-10-4-14(12-22(20)43(38,39)40)30-27(33)17-7-5-15-23-16(26(32)29(2)25(15)31)6-8-18(24(17)23)28(30)34/h3-12H,1-2H3,(H,35,36,37)(H,38,39,40)/p-2
InChIKeyYOXYDTVAAFRWJY-UHFFFAOYSA-L
XLogP2.78
TPSA198.39 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.57
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfonatophenoxy]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfonatophenoxy]benzenesulfonate?
The IUPAC name of 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfonatophenoxy]benzenesulfonate (CID 59400465) is 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfonatophenoxy]benzenesulfonate.
What is the SMILES notation for 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfonatophenoxy]benzenesulfonate?
The canonical SMILES for 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfonatophenoxy]benzenesulfonate is Cc1ccc(Oc2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(C)C5=O)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.
What is the InChIKey of 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfonatophenoxy]benzenesulfonate?
The InChIKey is YOXYDTVAAFRWJY-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H18N2O11S2/c1-13-3-9-19(21(11-13)42(35,36)37)41-20-10-4-14(12-22(20)43(38,39)40)30-27(33)17-7-5-15-23-16(26(32)29(2)25(15)31)6-8-18(24(17)23)28(30)34/h3-12H,1-2H3,(H,35,36,37)(H,38,39,40)/p-2.
What are the key properties of 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfonatophenoxy]benzenesulfonate?
5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfonatophenoxy]benzenesulfonate has a molecular weight of 620.57 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfonatophenoxy]benzenesulfonate is sourced from PubChem (CID 59400465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).