15,20-dithia-1,8-diazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosane

C24H38N2S2 — CID 123403564

IUPAC15,20-dithia-1,8-diazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosane
SMILESC1CCC2C(C1)SC1CCC3SC4CCCCC4N4C5CCCCC5N2C1C34
InChIInChI=1S/C24H38N2S2/c1-2-8-16-15(7-1)25-17-9-3-5-11-19(17)27-21-13-14-22-24(23(21)25)26(16)18-10-4-6-12-20(18)28-22/h15-24H,1-14H2
InChIKeyARMMLTQPUZTZNR-UHFFFAOYSA-N
MW418.72 g/mol
LogP5.30
Rot. Bonds

About 15,20-dithia-1,8-diazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosane

15,20-dithia-1,8-diazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosane (PubChem CID 123403564) has the molecular formula C24H38N2S2 and a molecular weight of 418.72 g/mol. Its IUPAC name is 15,20-dithia-1,8-diazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosane.

Molecular Properties

Compound Name15,20-dithia-1,8-diazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosane
PubChem CID123403564
Molecular FormulaC24H38N2S2
Molecular Weight418.72 g/mol
Exact Mass418.25
IUPAC Name15,20-dithia-1,8-diazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosane
SMILESC1CCC2C(C1)SC1CCC3SC4CCCCC4N4C5CCCCC5N2C1C34
InChIInChI=1S/C24H38N2S2/c1-2-8-16-15(7-1)25-17-9-3-5-11-19(17)27-21-13-14-22-24(23(21)25)26(16)18-10-4-6-12-20(18)28-22/h15-24H,1-14H2
InChIKeyARMMLTQPUZTZNR-UHFFFAOYSA-N
XLogP5.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.72
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 7707597
(4aS,5aR,9aS,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
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CID 11913752
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Frequently Asked Questions

What is the IUPAC name of 15,20-dithia-1,8-diazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosane?
The IUPAC name of 15,20-dithia-1,8-diazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosane (CID 123403564) is 15,20-dithia-1,8-diazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosane.
What is the SMILES notation for 15,20-dithia-1,8-diazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosane?
The canonical SMILES for 15,20-dithia-1,8-diazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosane is C1CCC2C(C1)SC1CCC3SC4CCCCC4N4C5CCCCC5N2C1C34.
What is the InChIKey of 15,20-dithia-1,8-diazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosane?
The InChIKey is ARMMLTQPUZTZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2S2/c1-2-8-16-15(7-1)25-17-9-3-5-11-19(17)27-21-13-14-22-24(23(21)25)26(16)18-10-4-6-12-20(18)28-22/h15-24H,1-14H2.
What are the key properties of 15,20-dithia-1,8-diazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosane?
15,20-dithia-1,8-diazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosane has a molecular weight of 418.72 g/mol, XLogP of 5.30, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15,20-dithia-1,8-diazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosane is sourced from PubChem (CID 123403564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).