2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine

C24H30N6O2S — CID 58752100

IUPAC2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCN(C)C)cc2)Nc2cccc1c2
InChIInChI=1S/C24H30N6O2S/c1-30(2)13-14-32-20-10-8-18(9-11-20)22-17-27-24-28-19-6-5-7-21(16-19)33(25,31)15-4-3-12-26-23(22)29-24/h5-11,16-17,25H,3-4,12-15H2,1-2H3,(H2,26,27,28,29)
InChIKeyNKCQTIQKKJGNKQ-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.44
Rot. Bonds5

About 2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine

2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine (PubChem CID 58752100) has the molecular formula C24H30N6O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine
PubChem CID58752100
Molecular FormulaC24H30N6O2S
Molecular Weight466.61 g/mol
Exact Mass466.22
IUPAC Name2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCN(C)C)cc2)Nc2cccc1c2
InChIInChI=1S/C24H30N6O2S/c1-30(2)13-14-32-20-10-8-18(9-11-20)22-17-27-24-28-19-6-5-7-21(16-19)33(25,31)15-4-3-12-26-23(22)29-24/h5-11,16-17,25H,3-4,12-15H2,1-2H3,(H2,26,27,28,29)
InChIKeyNKCQTIQKKJGNKQ-UHFFFAOYSA-N
XLogP4.44
TPSA103.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine (CID 58752100) is 2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCN(C)C)cc2)Nc2cccc1c2.
What is the InChIKey of 2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine?
The InChIKey is NKCQTIQKKJGNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2S/c1-30(2)13-14-32-20-10-8-18(9-11-20)22-17-27-24-28-19-6-5-7-21(16-19)33(25,31)15-4-3-12-26-23(22)29-24/h5-11,16-17,25H,3-4,12-15H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine?
2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine has a molecular weight of 466.61 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 58752100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).