13-(4-ethylpiperazin-4-ium-1-yl)-4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

C23H32N5OS+ — CID 7011158

IUPAC13-(4-ethylpiperazin-4-ium-1-yl)-4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
SMILESCC[NH+]1CCN(c2ncnc3c2sc2nc(C(C)C)c4c(c23)CC(C)(C)OC4)CC1
InChIInChI=1S/C23H31N5OS/c1-6-27-7-9-28(10-8-27)21-20-19(24-13-25-21)17-15-11-23(4,5)29-12-16(15)18(14(2)3)26-22(17)30-20/h13-14H,6-12H2,1-5H3/p+1
InChIKeyBZOQVGYEUWQNOJ-UHFFFAOYSA-O
MW426.61 g/mol
LogP2.94
Rot. Bonds3

About 13-(4-ethylpiperazin-4-ium-1-yl)-4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

13-(4-ethylpiperazin-4-ium-1-yl)-4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (PubChem CID 7011158) has the molecular formula C23H32N5OS+ and a molecular weight of 426.61 g/mol. Its IUPAC name is 13-(4-ethylpiperazin-4-ium-1-yl)-4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.

Molecular Properties

Compound Name13-(4-ethylpiperazin-4-ium-1-yl)-4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
PubChem CID7011158
Molecular FormulaC23H32N5OS+
Molecular Weight426.61 g/mol
Exact Mass426.23
IUPAC Name13-(4-ethylpiperazin-4-ium-1-yl)-4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
SMILESCC[NH+]1CCN(c2ncnc3c2sc2nc(C(C)C)c4c(c23)CC(C)(C)OC4)CC1
InChIInChI=1S/C23H31N5OS/c1-6-27-7-9-28(10-8-27)21-20-19(24-13-25-21)17-15-11-23(4,5)29-12-16(15)18(14(2)3)26-22(17)30-20/h13-14H,6-12H2,1-5H3/p+1
InChIKeyBZOQVGYEUWQNOJ-UHFFFAOYSA-O
XLogP2.94
TPSA55.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-(4-ethylpiperazin-4-ium-1-yl)-4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(4-ethylpiperazin-4-ium-1-yl)-4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The IUPAC name of 13-(4-ethylpiperazin-4-ium-1-yl)-4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (CID 7011158) is 13-(4-ethylpiperazin-4-ium-1-yl)-4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.
What is the SMILES notation for 13-(4-ethylpiperazin-4-ium-1-yl)-4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The canonical SMILES for 13-(4-ethylpiperazin-4-ium-1-yl)-4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is CC[NH+]1CCN(c2ncnc3c2sc2nc(C(C)C)c4c(c23)CC(C)(C)OC4)CC1.
What is the InChIKey of 13-(4-ethylpiperazin-4-ium-1-yl)-4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The InChIKey is BZOQVGYEUWQNOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N5OS/c1-6-27-7-9-28(10-8-27)21-20-19(24-13-25-21)17-15-11-23(4,5)29-12-16(15)18(14(2)3)26-22(17)30-20/h13-14H,6-12H2,1-5H3/p+1.
What are the key properties of 13-(4-ethylpiperazin-4-ium-1-yl)-4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
13-(4-ethylpiperazin-4-ium-1-yl)-4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene has a molecular weight of 426.61 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-ethylpiperazin-4-ium-1-yl)-4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is sourced from PubChem (CID 7011158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).