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5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene-4-sulfonic acid

C21H18N2O4S — CID 10092021

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene-4-sulfonic acid
SMILESCC1(C)Oc2c(c3nc4ccccc4nc3c3ccccc23)CC1S(=O)(=O)O
InChIInChI=1S/C21H18N2O4S/c1-21(2)17(28(24,25)26)11-14-19-18(22-15-9-5-6-10-16(15)23-19)12-7-3-4-8-13(12)20(14)27-21/h3-10,17H,11H2,1-2H3,(H,24,25,26)
InChIKeyHCHJSOSREULXTE-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.91
Rot. Bonds1

About 5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene-4-sulfonic acid

5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene-4-sulfonic acid (PubChem CID 10092021) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene-4-sulfonic acid.

Molecular Properties

Compound Name5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene-4-sulfonic acid
PubChem CID10092021
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene-4-sulfonic acid
SMILESCC1(C)Oc2c(c3nc4ccccc4nc3c3ccccc23)CC1S(=O)(=O)O
InChIInChI=1S/C21H18N2O4S/c1-21(2)17(28(24,25)26)11-14-19-18(22-15-9-5-6-10-16(15)23-19)12-7-3-4-8-13(12)20(14)27-21/h3-10,17H,11H2,1-2H3,(H,24,25,26)
InChIKeyHCHJSOSREULXTE-UHFFFAOYSA-N
XLogP3.91
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', '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 5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene-4-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene-4-sulfonic acid?
The IUPAC name of 5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene-4-sulfonic acid (CID 10092021) is 5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene-4-sulfonic acid.
What is the SMILES notation for 5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene-4-sulfonic acid?
The canonical SMILES for 5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene-4-sulfonic acid is CC1(C)Oc2c(c3nc4ccccc4nc3c3ccccc23)CC1S(=O)(=O)O.
What is the InChIKey of 5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene-4-sulfonic acid?
The InChIKey is HCHJSOSREULXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-21(2)17(28(24,25)26)11-14-19-18(22-15-9-5-6-10-16(15)23-19)12-7-3-4-8-13(12)20(14)27-21/h3-10,17H,11H2,1-2H3,(H,24,25,26).
What are the key properties of 5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene-4-sulfonic acid?
5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene-4-sulfonic acid has a molecular weight of 394.45 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene-4-sulfonic acid is sourced from PubChem (CID 10092021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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