4-[6,8,17,19-tetraoxo-18-(4-sulfonatophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonate

C36H16N2O10S2-2 — CID 102182874

IUPAC4-[6,8,17,19-tetraoxo-18-(4-sulfonatophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonate
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1ccc(S(=O)(=O)[O-])cc1)c64)C(=O)N(c1ccc(S(=O)(=O)[O-])cc1)C5=O
InChIInChI=1S/C36H18N2O10S2/c39-33-25-13-9-21-23-11-15-27-32-28(36(42)38(35(27)41)18-3-7-20(8-4-18)50(46,47)48)16-12-24(30(23)32)22-10-14-26(31(25)29(21)22)34(40)37(33)17-1-5-19(6-2-17)49(43,44)45/h1-16H,(H,43,44,45)(H,46,47,48)/p-2
InChIKeyKEVGWKIGRRAFNA-UHFFFAOYSA-L
MW700.66 g/mol
LogP5.15
Rot. Bonds4

About 4-[6,8,17,19-tetraoxo-18-(4-sulfonatophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonate

4-[6,8,17,19-tetraoxo-18-(4-sulfonatophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonate (PubChem CID 102182874) has the molecular formula C36H16N2O10S2-2 and a molecular weight of 700.66 g/mol. Its IUPAC name is 4-[6,8,17,19-tetraoxo-18-(4-sulfonatophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonate.

Molecular Properties

Compound Name4-[6,8,17,19-tetraoxo-18-(4-sulfonatophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonate
PubChem CID102182874
Molecular FormulaC36H16N2O10S2-2
Molecular Weight700.66 g/mol
Exact Mass700.03
IUPAC Name4-[6,8,17,19-tetraoxo-18-(4-sulfonatophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonate
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1ccc(S(=O)(=O)[O-])cc1)c64)C(=O)N(c1ccc(S(=O)(=O)[O-])cc1)C5=O
InChIInChI=1S/C36H18N2O10S2/c39-33-25-13-9-21-23-11-15-27-32-28(36(42)38(35(27)41)18-3-7-20(8-4-18)50(46,47)48)16-12-24(30(23)32)22-10-14-26(31(25)29(21)22)34(40)37(33)17-1-5-19(6-2-17)49(43,44)45/h1-16H,(H,43,44,45)(H,46,47,48)/p-2
InChIKeyKEVGWKIGRRAFNA-UHFFFAOYSA-L
XLogP5.15
TPSA189.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.66
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[6,8,17,19-tetraoxo-18-(4-sulfonatophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6,8,17,19-tetraoxo-18-(4-sulfonatophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonate?
The IUPAC name of 4-[6,8,17,19-tetraoxo-18-(4-sulfonatophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonate (CID 102182874) is 4-[6,8,17,19-tetraoxo-18-(4-sulfonatophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonate.
What is the SMILES notation for 4-[6,8,17,19-tetraoxo-18-(4-sulfonatophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonate?
The canonical SMILES for 4-[6,8,17,19-tetraoxo-18-(4-sulfonatophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonate is O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1ccc(S(=O)(=O)[O-])cc1)c64)C(=O)N(c1ccc(S(=O)(=O)[O-])cc1)C5=O.
What is the InChIKey of 4-[6,8,17,19-tetraoxo-18-(4-sulfonatophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonate?
The InChIKey is KEVGWKIGRRAFNA-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H18N2O10S2/c39-33-25-13-9-21-23-11-15-27-32-28(36(42)38(35(27)41)18-3-7-20(8-4-18)50(46,47)48)16-12-24(30(23)32)22-10-14-26(31(25)29(21)22)34(40)37(33)17-1-5-19(6-2-17)49(43,44)45/h1-16H,(H,43,44,45)(H,46,47,48)/p-2.
What are the key properties of 4-[6,8,17,19-tetraoxo-18-(4-sulfonatophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonate?
4-[6,8,17,19-tetraoxo-18-(4-sulfonatophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonate has a molecular weight of 700.66 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,8,17,19-tetraoxo-18-(4-sulfonatophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonate is sourced from PubChem (CID 102182874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).