4-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]ethyl]morpholin-4-ium

C21H27N4OS2+ — CID 2024406

IUPAC4-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]ethyl]morpholin-4-ium
SMILESCC(C)c1nc2sc3c(SCC[NH+]4CCOCC4)ncnc3c2c2c1CCC2
InChIInChI=1S/C21H26N4OS2/c1-13(2)17-15-5-3-4-14(15)16-18-19(28-20(16)24-17)21(23-12-22-18)27-11-8-25-6-9-26-10-7-25/h12-13H,3-11H2,1-2H3/p+1
InChIKeyZONOTFQYDMZIAX-UHFFFAOYSA-O
MW415.61 g/mol
LogP2.86
Rot. Bonds5

About 4-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]ethyl]morpholin-4-ium

4-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]ethyl]morpholin-4-ium (PubChem CID 2024406) has the molecular formula C21H27N4OS2+ and a molecular weight of 415.61 g/mol. Its IUPAC name is 4-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]ethyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]ethyl]morpholin-4-ium
PubChem CID2024406
Molecular FormulaC21H27N4OS2+
Molecular Weight415.61 g/mol
Exact Mass415.16
IUPAC Name4-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]ethyl]morpholin-4-ium
SMILESCC(C)c1nc2sc3c(SCC[NH+]4CCOCC4)ncnc3c2c2c1CCC2
InChIInChI=1S/C21H26N4OS2/c1-13(2)17-15-5-3-4-14(15)16-18-19(28-20(16)24-17)21(23-12-22-18)27-11-8-25-6-9-26-10-7-25/h12-13H,3-11H2,1-2H3/p+1
InChIKeyZONOTFQYDMZIAX-UHFFFAOYSA-O
XLogP2.86
TPSA52.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]ethyl]morpholin-4-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]ethyl]morpholin-4-ium?
The IUPAC name of 4-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]ethyl]morpholin-4-ium (CID 2024406) is 4-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]ethyl]morpholin-4-ium.
What is the SMILES notation for 4-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]ethyl]morpholin-4-ium?
The canonical SMILES for 4-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]ethyl]morpholin-4-ium is CC(C)c1nc2sc3c(SCC[NH+]4CCOCC4)ncnc3c2c2c1CCC2.
What is the InChIKey of 4-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]ethyl]morpholin-4-ium?
The InChIKey is ZONOTFQYDMZIAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4OS2/c1-13(2)17-15-5-3-4-14(15)16-18-19(28-20(16)24-17)21(23-12-22-18)27-11-8-25-6-9-26-10-7-25/h12-13H,3-11H2,1-2H3/p+1.
What are the key properties of 4-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]ethyl]morpholin-4-ium?
4-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]ethyl]morpholin-4-ium has a molecular weight of 415.61 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]ethyl]morpholin-4-ium is sourced from PubChem (CID 2024406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).