4-(12-piperazin-4-ium-1-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-7-yl)morpholine

C20H26N6OS+2 — CID 7177515

IUPAC4-(12-piperazin-4-ium-1-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-7-yl)morpholine
SMILESc1nc2c(sc3nc(N4CCOCC4)c4c(c32)CCC4)c(N2CC[NH2+]CC2)[nH+]1
InChIInChI=1S/C20H24N6OS/c1-2-13-14(3-1)18(26-8-10-27-11-9-26)24-20-15(13)16-17(28-20)19(23-12-22-16)25-6-4-21-5-7-25/h12,21H,1-11H2/p+2
InChIKeyACJWGEZCKBBQJF-UHFFFAOYSA-P
MW398.54 g/mol
LogP0.37
Rot. Bonds2

About 4-(12-piperazin-4-ium-1-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-7-yl)morpholine

4-(12-piperazin-4-ium-1-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-7-yl)morpholine (PubChem CID 7177515) has the molecular formula C20H26N6OS+2 and a molecular weight of 398.54 g/mol. Its IUPAC name is 4-(12-piperazin-4-ium-1-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-7-yl)morpholine.

Molecular Properties

Compound Name4-(12-piperazin-4-ium-1-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-7-yl)morpholine
PubChem CID7177515
Molecular FormulaC20H26N6OS+2
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC Name4-(12-piperazin-4-ium-1-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-7-yl)morpholine
SMILESc1nc2c(sc3nc(N4CCOCC4)c4c(c32)CCC4)c(N2CC[NH2+]CC2)[nH+]1
InChIInChI=1S/C20H24N6OS/c1-2-13-14(3-1)18(26-8-10-27-11-9-26)24-20-15(13)16-17(28-20)19(23-12-22-16)25-6-4-21-5-7-25/h12,21H,1-11H2/p+2
InChIKeyACJWGEZCKBBQJF-UHFFFAOYSA-P
XLogP0.37
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(12-piperazin-4-ium-1-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-7-yl)morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(12-piperazin-4-ium-1-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-7-yl)morpholine?
The IUPAC name of 4-(12-piperazin-4-ium-1-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-7-yl)morpholine (CID 7177515) is 4-(12-piperazin-4-ium-1-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-7-yl)morpholine.
What is the SMILES notation for 4-(12-piperazin-4-ium-1-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-7-yl)morpholine?
The canonical SMILES for 4-(12-piperazin-4-ium-1-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-7-yl)morpholine is c1nc2c(sc3nc(N4CCOCC4)c4c(c32)CCC4)c(N2CC[NH2+]CC2)[nH+]1.
What is the InChIKey of 4-(12-piperazin-4-ium-1-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-7-yl)morpholine?
The InChIKey is ACJWGEZCKBBQJF-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H24N6OS/c1-2-13-14(3-1)18(26-8-10-27-11-9-26)24-20-15(13)16-17(28-20)19(23-12-22-16)25-6-4-21-5-7-25/h12,21H,1-11H2/p+2.
What are the key properties of 4-(12-piperazin-4-ium-1-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-7-yl)morpholine?
4-(12-piperazin-4-ium-1-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-7-yl)morpholine has a molecular weight of 398.54 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12-piperazin-4-ium-1-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-7-yl)morpholine is sourced from PubChem (CID 7177515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).