4-[12-(4-methylpiperazin-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

C21H28N6OS+2 — CID 7183274

IUPAC4-[12-(4-methylpiperazin-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
SMILESC[NH+]1CCN(c2[nH+]cnc3c2sc2nc(N4CCOCC4)c4c(c23)CCC4)CC1
InChIInChI=1S/C21H26N6OS/c1-25-5-7-26(8-6-25)20-18-17(22-13-23-20)16-14-3-2-4-15(14)19(24-21(16)29-18)27-9-11-28-12-10-27/h13H,2-12H2,1H3/p+2
InChIKeyRTZYCYUVWIFQEB-UHFFFAOYSA-P
MW412.56 g/mol
LogP0.32
Rot. Bonds2

About 4-[12-(4-methylpiperazin-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-(4-methylpiperazin-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 7183274) has the molecular formula C21H28N6OS+2 and a molecular weight of 412.56 g/mol. Its IUPAC name is 4-[12-(4-methylpiperazin-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-(4-methylpiperazin-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 CID7183274
Molecular FormulaC21H28N6OS+2
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name4-[12-(4-methylpiperazin-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
SMILESC[NH+]1CCN(c2[nH+]cnc3c2sc2nc(N4CCOCC4)c4c(c23)CCC4)CC1
InChIInChI=1S/C21H26N6OS/c1-25-5-7-26(8-6-25)20-18-17(22-13-23-20)16-14-3-2-4-15(14)19(24-21(16)29-18)27-9-11-28-12-10-27/h13H,2-12H2,1H3/p+2
InChIKeyRTZYCYUVWIFQEB-UHFFFAOYSA-P
XLogP0.32
TPSA60.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[12-(4-methylpiperazin-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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Related Compounds

4-(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-14-ium-13-yl)morpholine
CID 6984460
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
4-(11-thia-9,14,15,16,17,19-hexazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaen-8-yl)morpholine
CID 3332276
4-(15-methyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)morpholine
CID 166597405
4-(11-thia-3,7,8,13-tetraza-5-azoniapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15(20)-heptaen-14-yl)morpholine
CID 7331102
4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine
CID 3657822
4-(13-ethyl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaen-8-yl)morpholine
CID 159232559
N-(2,2-dimethoxyethyl)-7-morpholin-4-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-amine
CID 4285334
7-morpholin-4-yl-N-[(1R)-1-phenylethyl]-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-amine
CID 28976566
N-(3-methylbutyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 3447903
8-morpholin-4-yl-N-(2-morpholin-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 1237643
4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine
CID 159672314

Frequently Asked Questions

What is the IUPAC name of 4-[12-(4-methylpiperazin-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-(4-methylpiperazin-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 7183274) is 4-[12-(4-methylpiperazin-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-(4-methylpiperazin-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-(4-methylpiperazin-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 C[NH+]1CCN(c2[nH+]cnc3c2sc2nc(N4CCOCC4)c4c(c23)CCC4)CC1.
What is the InChIKey of 4-[12-(4-methylpiperazin-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 RTZYCYUVWIFQEB-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H26N6OS/c1-25-5-7-26(8-6-25)20-18-17(22-13-23-20)16-14-3-2-4-15(14)19(24-21(16)29-18)27-9-11-28-12-10-27/h13H,2-12H2,1H3/p+2.
What are the key properties of 4-[12-(4-methylpiperazin-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-(4-methylpiperazin-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 412.56 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(4-methylpiperazin-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 7183274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).