11,25-dichloro-15,18,21-trioxa-2λ6,8λ6-dithia-3,7-diazatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene 2,2,8,8-tetraoxide

C19H22Cl2N2O7S2 — CID 102596232

IUPAC11,25-dichloro-15,18,21-trioxa-2λ6,8λ6-dithia-3,7-diazatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene 2,2,8,8-tetraoxide
SMILESO=S1(=O)NCCCNS(=O)(=O)c2cc(Cl)ccc2OCCOCCOc2ccc(Cl)cc21
InChIInChI=1S/C19H22Cl2N2O7S2/c20-14-2-4-16-18(12-14)31(24,25)22-6-1-7-23-32(26,27)19-13-15(21)3-5-17(19)30-11-9-28-8-10-29-16/h2-5,12-13,22-23H,1,6-11H2
InChIKeyIQUVNVCGVZARAT-UHFFFAOYSA-N
MW525.43 g/mol
LogP2.43
Rot. Bonds

About 11,25-dichloro-15,18,21-trioxa-2λ6,8λ6-dithia-3,7-diazatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene 2,2,8,8-tetraoxide

11,25-dichloro-15,18,21-trioxa-2λ6,8λ6-dithia-3,7-diazatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene 2,2,8,8-tetraoxide (PubChem CID 102596232) has the molecular formula C19H22Cl2N2O7S2 and a molecular weight of 525.43 g/mol. Its IUPAC name is 11,25-dichloro-15,18,21-trioxa-2λ6,8λ6-dithia-3,7-diazatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene 2,2,8,8-tetraoxide.

Molecular Properties

Compound Name11,25-dichloro-15,18,21-trioxa-2λ6,8λ6-dithia-3,7-diazatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene 2,2,8,8-tetraoxide
PubChem CID102596232
Molecular FormulaC19H22Cl2N2O7S2
Molecular Weight525.43 g/mol
Exact Mass524.02
IUPAC Name11,25-dichloro-15,18,21-trioxa-2λ6,8λ6-dithia-3,7-diazatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene 2,2,8,8-tetraoxide
SMILESO=S1(=O)NCCCNS(=O)(=O)c2cc(Cl)ccc2OCCOCCOc2ccc(Cl)cc21
InChIInChI=1S/C19H22Cl2N2O7S2/c20-14-2-4-16-18(12-14)31(24,25)22-6-1-7-23-32(26,27)19-13-15(21)3-5-17(19)30-11-9-28-8-10-29-16/h2-5,12-13,22-23H,1,6-11H2
InChIKeyIQUVNVCGVZARAT-UHFFFAOYSA-N
XLogP2.43
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11,25-dichloro-15,18,21-trioxa-2λ6,8λ6-dithia-3,7-diazatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene 2,2,8,8-tetraoxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,25-dichloro-15,18,21-trioxa-2λ6,8λ6-dithia-3,7-diazatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene 2,2,8,8-tetraoxide?
The IUPAC name of 11,25-dichloro-15,18,21-trioxa-2λ6,8λ6-dithia-3,7-diazatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene 2,2,8,8-tetraoxide (CID 102596232) is 11,25-dichloro-15,18,21-trioxa-2λ6,8λ6-dithia-3,7-diazatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene 2,2,8,8-tetraoxide.
What is the SMILES notation for 11,25-dichloro-15,18,21-trioxa-2λ6,8λ6-dithia-3,7-diazatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene 2,2,8,8-tetraoxide?
The canonical SMILES for 11,25-dichloro-15,18,21-trioxa-2λ6,8λ6-dithia-3,7-diazatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene 2,2,8,8-tetraoxide is O=S1(=O)NCCCNS(=O)(=O)c2cc(Cl)ccc2OCCOCCOc2ccc(Cl)cc21.
What is the InChIKey of 11,25-dichloro-15,18,21-trioxa-2λ6,8λ6-dithia-3,7-diazatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene 2,2,8,8-tetraoxide?
The InChIKey is IQUVNVCGVZARAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O7S2/c20-14-2-4-16-18(12-14)31(24,25)22-6-1-7-23-32(26,27)19-13-15(21)3-5-17(19)30-11-9-28-8-10-29-16/h2-5,12-13,22-23H,1,6-11H2.
What are the key properties of 11,25-dichloro-15,18,21-trioxa-2λ6,8λ6-dithia-3,7-diazatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene 2,2,8,8-tetraoxide?
11,25-dichloro-15,18,21-trioxa-2λ6,8λ6-dithia-3,7-diazatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene 2,2,8,8-tetraoxide has a molecular weight of 525.43 g/mol, XLogP of 2.43, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11,25-dichloro-15,18,21-trioxa-2λ6,8λ6-dithia-3,7-diazatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene 2,2,8,8-tetraoxide is sourced from PubChem (CID 102596232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).