8-(2-methylpropyl)-N-(2-morpholin-4-ium-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

C23H32N5OS+ — CID 7398761

IUPAC8-(2-methylpropyl)-N-(2-morpholin-4-ium-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESCC(C)Cc1nc2sc3c(NCC[NH+]4CCOCC4)ncnc3c2c2c1CCCC2
InChIInChI=1S/C23H31N5OS/c1-15(2)13-18-16-5-3-4-6-17(16)19-20-21(30-23(19)27-18)22(26-14-25-20)24-7-8-28-9-11-29-12-10-28/h14-15H,3-13H2,1-2H3,(H,24,25,26)/p+1
InChIKeyZBTXGWOVKGWTRT-UHFFFAOYSA-O
MW426.61 g/mol
LogP2.64
Rot. Bonds6

About 8-(2-methylpropyl)-N-(2-morpholin-4-ium-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

8-(2-methylpropyl)-N-(2-morpholin-4-ium-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (PubChem CID 7398761) has the molecular formula C23H32N5OS+ and a molecular weight of 426.61 g/mol. Its IUPAC name is 8-(2-methylpropyl)-N-(2-morpholin-4-ium-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.

Molecular Properties

Compound Name8-(2-methylpropyl)-N-(2-morpholin-4-ium-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
PubChem CID7398761
Molecular FormulaC23H32N5OS+
Molecular Weight426.61 g/mol
Exact Mass426.23
IUPAC Name8-(2-methylpropyl)-N-(2-morpholin-4-ium-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESCC(C)Cc1nc2sc3c(NCC[NH+]4CCOCC4)ncnc3c2c2c1CCCC2
InChIInChI=1S/C23H31N5OS/c1-15(2)13-18-16-5-3-4-6-17(16)19-20-21(30-23(19)27-18)22(26-14-25-20)24-7-8-28-9-11-29-12-10-28/h14-15H,3-13H2,1-2H3,(H,24,25,26)/p+1
InChIKeyZBTXGWOVKGWTRT-UHFFFAOYSA-O
XLogP2.64
TPSA64.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-(2-methylpropyl)-N-(2-morpholin-4-ium-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpropyl)-N-(2-morpholin-4-ium-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The IUPAC name of 8-(2-methylpropyl)-N-(2-morpholin-4-ium-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (CID 7398761) is 8-(2-methylpropyl)-N-(2-morpholin-4-ium-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.
What is the SMILES notation for 8-(2-methylpropyl)-N-(2-morpholin-4-ium-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The canonical SMILES for 8-(2-methylpropyl)-N-(2-morpholin-4-ium-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is CC(C)Cc1nc2sc3c(NCC[NH+]4CCOCC4)ncnc3c2c2c1CCCC2.
What is the InChIKey of 8-(2-methylpropyl)-N-(2-morpholin-4-ium-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The InChIKey is ZBTXGWOVKGWTRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N5OS/c1-15(2)13-18-16-5-3-4-6-17(16)19-20-21(30-23(19)27-18)22(26-14-25-20)24-7-8-28-9-11-29-12-10-28/h14-15H,3-13H2,1-2H3,(H,24,25,26)/p+1.
What are the key properties of 8-(2-methylpropyl)-N-(2-morpholin-4-ium-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
8-(2-methylpropyl)-N-(2-morpholin-4-ium-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine has a molecular weight of 426.61 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpropyl)-N-(2-morpholin-4-ium-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is sourced from PubChem (CID 7398761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).