4-[[(1S,3S,6S,8S,9S,10R)-9,10-bis(benzenesulfonyl)-11-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-enylidene]methyl]-N,N-dimethylaniline

C33H33NO4S2 — CID 124525555

IUPAC4-[[(1S,3S,6S,8S,9S,10R)-9,10-bis(benzenesulfonyl)-11-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-enylidene]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C2/[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@H]2[C@@H](S(=O)(=O)c2ccccc2)[C@H]3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C33H33NO4S2/c1-34(2)24-17-13-21(14-18-24)19-27-30-28-22-15-16-23(20-22)29(28)31(27)33(40(37,38)26-11-7-4-8-12-26)32(30)39(35,36)25-9-5-3-6-10-25/h3-14,17-19,22-23,30-33H,15-16,20H2,1-2H3/b27-19-/t22-,23-,30-,31-,32-,33+/m0/s1
InChIKeyRBTDZFJOBJFWFR-DYHCERDRSA-N
MW571.76 g/mol
LogP5.81
Rot. Bonds6

About 4-[[(1S,3S,6S,8S,9S,10R)-9,10-bis(benzenesulfonyl)-11-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-enylidene]methyl]-N,N-dimethylaniline

4-[[(1S,3S,6S,8S,9S,10R)-9,10-bis(benzenesulfonyl)-11-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-enylidene]methyl]-N,N-dimethylaniline (PubChem CID 124525555) has the molecular formula C33H33NO4S2 and a molecular weight of 571.76 g/mol. Its IUPAC name is 4-[[(1S,3S,6S,8S,9S,10R)-9,10-bis(benzenesulfonyl)-11-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-enylidene]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[(1S,3S,6S,8S,9S,10R)-9,10-bis(benzenesulfonyl)-11-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-enylidene]methyl]-N,N-dimethylaniline
PubChem CID124525555
Molecular FormulaC33H33NO4S2
Molecular Weight571.76 g/mol
Exact Mass571.19
IUPAC Name4-[[(1S,3S,6S,8S,9S,10R)-9,10-bis(benzenesulfonyl)-11-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-enylidene]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C2/[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@H]2[C@@H](S(=O)(=O)c2ccccc2)[C@H]3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C33H33NO4S2/c1-34(2)24-17-13-21(14-18-24)19-27-30-28-22-15-16-23(20-22)29(28)31(27)33(40(37,38)26-11-7-4-8-12-26)32(30)39(35,36)25-9-5-3-6-10-25/h3-14,17-19,22-23,30-33H,15-16,20H2,1-2H3/b27-19-/t22-,23-,30-,31-,32-,33+/m0/s1
InChIKeyRBTDZFJOBJFWFR-DYHCERDRSA-N
XLogP5.81
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3S,6S,8S,9S,10R)-9,10-bis(benzenesulfonyl)-11-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-enylidene]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[(1S,3S,6S,8S,9S,10R)-9,10-bis(benzenesulfonyl)-11-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-enylidene]methyl]-N,N-dimethylaniline (CID 124525555) is 4-[[(1S,3S,6S,8S,9S,10R)-9,10-bis(benzenesulfonyl)-11-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-enylidene]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[(1S,3S,6S,8S,9S,10R)-9,10-bis(benzenesulfonyl)-11-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-enylidene]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[(1S,3S,6S,8S,9S,10R)-9,10-bis(benzenesulfonyl)-11-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-enylidene]methyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C2/[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@H]2[C@@H](S(=O)(=O)c2ccccc2)[C@H]3S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[(1S,3S,6S,8S,9S,10R)-9,10-bis(benzenesulfonyl)-11-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-enylidene]methyl]-N,N-dimethylaniline?
The InChIKey is RBTDZFJOBJFWFR-DYHCERDRSA-N. The full InChI is InChI=1S/C33H33NO4S2/c1-34(2)24-17-13-21(14-18-24)19-27-30-28-22-15-16-23(20-22)29(28)31(27)33(40(37,38)26-11-7-4-8-12-26)32(30)39(35,36)25-9-5-3-6-10-25/h3-14,17-19,22-23,30-33H,15-16,20H2,1-2H3/b27-19-/t22-,23-,30-,31-,32-,33+/m0/s1.
What are the key properties of 4-[[(1S,3S,6S,8S,9S,10R)-9,10-bis(benzenesulfonyl)-11-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-enylidene]methyl]-N,N-dimethylaniline?
4-[[(1S,3S,6S,8S,9S,10R)-9,10-bis(benzenesulfonyl)-11-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-enylidene]methyl]-N,N-dimethylaniline has a molecular weight of 571.76 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,3S,6S,8S,9S,10R)-9,10-bis(benzenesulfonyl)-11-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-enylidene]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 124525555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).