2,9,12-trimethyltricyclo[5.2.2.12,6]dodeca-1(10),4,6(12),7(11),8-pentaene-8,11-disulfonamide

C15H18N2O4S2 — CID 67826252

IUPAC2,9,12-trimethyltricyclo[5.2.2.12,6]dodeca-1(10),4,6(12),7(11),8-pentaene-8,11-disulfonamide
SMILESCC1=C2C=CCC1(C)c1cc(S(N)(=O)=O)c2c(S(N)(=O)=O)c1C
InChIInChI=1S/C15H18N2O4S2/c1-8-11-7-12(22(16,18)19)13(14(8)23(17,20)21)10-5-4-6-15(11,3)9(10)2/h4-5,7H,6H2,1-3H3,(H2,16,18,19)(H2,17,20,21)
InChIKeyXTSSQWYENAKGIV-UHFFFAOYSA-N
MW354.45 g/mol
LogP1.29
Rot. Bonds2

About 2,9,12-trimethyltricyclo[5.2.2.12,6]dodeca-1(10),4,6(12),7(11),8-pentaene-8,11-disulfonamide

2,9,12-trimethyltricyclo[5.2.2.12,6]dodeca-1(10),4,6(12),7(11),8-pentaene-8,11-disulfonamide (PubChem CID 67826252) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2,9,12-trimethyltricyclo[5.2.2.12,6]dodeca-1(10),4,6(12),7(11),8-pentaene-8,11-disulfonamide.

Molecular Properties

Compound Name2,9,12-trimethyltricyclo[5.2.2.12,6]dodeca-1(10),4,6(12),7(11),8-pentaene-8,11-disulfonamide
PubChem CID67826252
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC Name2,9,12-trimethyltricyclo[5.2.2.12,6]dodeca-1(10),4,6(12),7(11),8-pentaene-8,11-disulfonamide
SMILESCC1=C2C=CCC1(C)c1cc(S(N)(=O)=O)c2c(S(N)(=O)=O)c1C
InChIInChI=1S/C15H18N2O4S2/c1-8-11-7-12(22(16,18)19)13(14(8)23(17,20)21)10-5-4-6-15(11,3)9(10)2/h4-5,7H,6H2,1-3H3,(H2,16,18,19)(H2,17,20,21)
InChIKeyXTSSQWYENAKGIV-UHFFFAOYSA-N
XLogP1.29
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,9,12-trimethyltricyclo[5.2.2.12,6]dodeca-1(10),4,6(12),7(11),8-pentaene-8,11-disulfonamide?
The IUPAC name of 2,9,12-trimethyltricyclo[5.2.2.12,6]dodeca-1(10),4,6(12),7(11),8-pentaene-8,11-disulfonamide (CID 67826252) is 2,9,12-trimethyltricyclo[5.2.2.12,6]dodeca-1(10),4,6(12),7(11),8-pentaene-8,11-disulfonamide.
What is the SMILES notation for 2,9,12-trimethyltricyclo[5.2.2.12,6]dodeca-1(10),4,6(12),7(11),8-pentaene-8,11-disulfonamide?
The canonical SMILES for 2,9,12-trimethyltricyclo[5.2.2.12,6]dodeca-1(10),4,6(12),7(11),8-pentaene-8,11-disulfonamide is CC1=C2C=CCC1(C)c1cc(S(N)(=O)=O)c2c(S(N)(=O)=O)c1C.
What is the InChIKey of 2,9,12-trimethyltricyclo[5.2.2.12,6]dodeca-1(10),4,6(12),7(11),8-pentaene-8,11-disulfonamide?
The InChIKey is XTSSQWYENAKGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c1-8-11-7-12(22(16,18)19)13(14(8)23(17,20)21)10-5-4-6-15(11,3)9(10)2/h4-5,7H,6H2,1-3H3,(H2,16,18,19)(H2,17,20,21).
What are the key properties of 2,9,12-trimethyltricyclo[5.2.2.12,6]dodeca-1(10),4,6(12),7(11),8-pentaene-8,11-disulfonamide?
2,9,12-trimethyltricyclo[5.2.2.12,6]dodeca-1(10),4,6(12),7(11),8-pentaene-8,11-disulfonamide has a molecular weight of 354.45 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,12-trimethyltricyclo[5.2.2.12,6]dodeca-1(10),4,6(12),7(11),8-pentaene-8,11-disulfonamide is sourced from PubChem (CID 67826252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).