9,20-dimethyl-3,15-diazahexacyclo[15.7.1.02,16.04,14.06,12.021,25]pentacosa-1(24),2,4(14),5,7,10,12,15,17(25),18,20,22-dodecaene-9-sulfonic acid

C25H18N2O3S — CID 143943849

IUPAC9,20-dimethyl-3,15-diazahexacyclo[15.7.1.02,16.04,14.06,12.021,25]pentacosa-1(24),2,4(14),5,7,10,12,15,17(25),18,20,22-dodecaene-9-sulfonic acid
SMILESCc1ccc2c3c(cccc13)-c1nc3cc4c(cc3nc1-2)C=CC(C)(S(=O)(=O)O)C=C4
InChIInChI=1S/C25H18N2O3S/c1-14-6-7-19-22-17(14)4-3-5-18(22)23-24(19)27-21-13-16-9-11-25(2,31(28,29)30)10-8-15(16)12-20(21)26-23/h3-13H,1-2H3,(H,28,29,30)
InChIKeyMTROVTINCMWFTA-UHFFFAOYSA-N
MW426.50 g/mol
LogP5.43
Rot. Bonds1

About 9,20-dimethyl-3,15-diazahexacyclo[15.7.1.02,16.04,14.06,12.021,25]pentacosa-1(24),2,4(14),5,7,10,12,15,17(25),18,20,22-dodecaene-9-sulfonic acid

9,20-dimethyl-3,15-diazahexacyclo[15.7.1.02,16.04,14.06,12.021,25]pentacosa-1(24),2,4(14),5,7,10,12,15,17(25),18,20,22-dodecaene-9-sulfonic acid (PubChem CID 143943849) has the molecular formula C25H18N2O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 9,20-dimethyl-3,15-diazahexacyclo[15.7.1.02,16.04,14.06,12.021,25]pentacosa-1(24),2,4(14),5,7,10,12,15,17(25),18,20,22-dodecaene-9-sulfonic acid.

Molecular Properties

Compound Name9,20-dimethyl-3,15-diazahexacyclo[15.7.1.02,16.04,14.06,12.021,25]pentacosa-1(24),2,4(14),5,7,10,12,15,17(25),18,20,22-dodecaene-9-sulfonic acid
PubChem CID143943849
Molecular FormulaC25H18N2O3S
Molecular Weight426.50 g/mol
Exact Mass426.10
IUPAC Name9,20-dimethyl-3,15-diazahexacyclo[15.7.1.02,16.04,14.06,12.021,25]pentacosa-1(24),2,4(14),5,7,10,12,15,17(25),18,20,22-dodecaene-9-sulfonic acid
SMILESCc1ccc2c3c(cccc13)-c1nc3cc4c(cc3nc1-2)C=CC(C)(S(=O)(=O)O)C=C4
InChIInChI=1S/C25H18N2O3S/c1-14-6-7-19-22-17(14)4-3-5-18(22)23-24(19)27-21-13-16-9-11-25(2,31(28,29)30)10-8-15(16)12-20(21)26-23/h3-13H,1-2H3,(H,28,29,30)
InChIKeyMTROVTINCMWFTA-UHFFFAOYSA-N
XLogP5.43
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,20-dimethyl-3,15-diazahexacyclo[15.7.1.02,16.04,14.06,12.021,25]pentacosa-1(24),2,4(14),5,7,10,12,15,17(25),18,20,22-dodecaene-9-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,20-dimethyl-3,15-diazahexacyclo[15.7.1.02,16.04,14.06,12.021,25]pentacosa-1(24),2,4(14),5,7,10,12,15,17(25),18,20,22-dodecaene-9-sulfonic acid?
The IUPAC name of 9,20-dimethyl-3,15-diazahexacyclo[15.7.1.02,16.04,14.06,12.021,25]pentacosa-1(24),2,4(14),5,7,10,12,15,17(25),18,20,22-dodecaene-9-sulfonic acid (CID 143943849) is 9,20-dimethyl-3,15-diazahexacyclo[15.7.1.02,16.04,14.06,12.021,25]pentacosa-1(24),2,4(14),5,7,10,12,15,17(25),18,20,22-dodecaene-9-sulfonic acid.
What is the SMILES notation for 9,20-dimethyl-3,15-diazahexacyclo[15.7.1.02,16.04,14.06,12.021,25]pentacosa-1(24),2,4(14),5,7,10,12,15,17(25),18,20,22-dodecaene-9-sulfonic acid?
The canonical SMILES for 9,20-dimethyl-3,15-diazahexacyclo[15.7.1.02,16.04,14.06,12.021,25]pentacosa-1(24),2,4(14),5,7,10,12,15,17(25),18,20,22-dodecaene-9-sulfonic acid is Cc1ccc2c3c(cccc13)-c1nc3cc4c(cc3nc1-2)C=CC(C)(S(=O)(=O)O)C=C4.
What is the InChIKey of 9,20-dimethyl-3,15-diazahexacyclo[15.7.1.02,16.04,14.06,12.021,25]pentacosa-1(24),2,4(14),5,7,10,12,15,17(25),18,20,22-dodecaene-9-sulfonic acid?
The InChIKey is MTROVTINCMWFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O3S/c1-14-6-7-19-22-17(14)4-3-5-18(22)23-24(19)27-21-13-16-9-11-25(2,31(28,29)30)10-8-15(16)12-20(21)26-23/h3-13H,1-2H3,(H,28,29,30).
What are the key properties of 9,20-dimethyl-3,15-diazahexacyclo[15.7.1.02,16.04,14.06,12.021,25]pentacosa-1(24),2,4(14),5,7,10,12,15,17(25),18,20,22-dodecaene-9-sulfonic acid?
9,20-dimethyl-3,15-diazahexacyclo[15.7.1.02,16.04,14.06,12.021,25]pentacosa-1(24),2,4(14),5,7,10,12,15,17(25),18,20,22-dodecaene-9-sulfonic acid has a molecular weight of 426.50 g/mol, XLogP of 5.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,20-dimethyl-3,15-diazahexacyclo[15.7.1.02,16.04,14.06,12.021,25]pentacosa-1(24),2,4(14),5,7,10,12,15,17(25),18,20,22-dodecaene-9-sulfonic acid is sourced from PubChem (CID 143943849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).