13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide

C24H29N5O2S — CID 58752086

IUPAC13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCC)c(C)c2)Nc2cccc1c2
InChIInChI=1S/C24H29N5O2S/c1-3-12-31-22-10-9-18(14-17(22)2)21-16-27-24-28-19-7-6-8-20(15-19)32(25,30)13-5-4-11-26-23(21)29-24/h6-10,14-16,25H,3-5,11-13H2,1-2H3,(H2,26,27,28,29)
InChIKeyIYUSENAASKPCCC-UHFFFAOYSA-N
MW451.60 g/mol
LogP5.60
Rot. Bonds4

About 13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide

13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide (PubChem CID 58752086) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide.

Molecular Properties

Compound Name13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
PubChem CID58752086
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCC)c(C)c2)Nc2cccc1c2
InChIInChI=1S/C24H29N5O2S/c1-3-12-31-22-10-9-18(14-17(22)2)21-16-27-24-28-19-7-6-8-20(15-19)32(25,30)13-5-4-11-26-23(21)29-24/h6-10,14-16,25H,3-5,11-13H2,1-2H3,(H2,26,27,28,29)
InChIKeyIYUSENAASKPCCC-UHFFFAOYSA-N
XLogP5.60
TPSA99.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?
The IUPAC name of 13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide (CID 58752086) is 13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide.
What is the SMILES notation for 13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?
The canonical SMILES for 13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCC)c(C)c2)Nc2cccc1c2.
What is the InChIKey of 13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?
The InChIKey is IYUSENAASKPCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-3-12-31-22-10-9-18(14-17(22)2)21-16-27-24-28-19-7-6-8-20(15-19)32(25,30)13-5-4-11-26-23(21)29-24/h6-10,14-16,25H,3-5,11-13H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?
13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide has a molecular weight of 451.60 g/mol, XLogP of 5.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-imino-6-(3-methyl-4-propoxyphenyl)-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide is sourced from PubChem (CID 58752086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).