bis(6-chloro-12-(4,4-dimethylpiperazin-4-ium-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene);bis(2,2,2-trifluoroacetate)

C52H56Cl2F6N12O4 — CID 86636300

IUPACbis(6-chloro-12-(4,4-dimethylpiperazin-4-ium-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene);bis(2,2,2-trifluoroacetate)
SMILESC[N+]1(C)CCN(c2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.C[N+]1(C)CCN(c2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C24H28ClN6.2C2HF3O2/c2*1-31(2)12-10-30(11-13-31)22-9-8-20-15-18(22)7-6-17-4-3-5-19(14-17)28-24-26-16-21(25)23(27-20)29-24;2*3-2(4,5)1(6)7/h2*3-5,8-9,14-16H,6-7,10-13H2,1-2H3,(H2,26,27,28,29);2*(H,6,7)/q2*+1;;/p-2
InChIKeyYIHORJZTJOQEHW-UHFFFAOYSA-L
MW1097.99 g/mol
LogP7.82
Rot. Bonds2

About bis(6-chloro-12-(4,4-dimethylpiperazin-4-ium-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene);bis(2,2,2-trifluoroacetate)

bis(6-chloro-12-(4,4-dimethylpiperazin-4-ium-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene);bis(2,2,2-trifluoroacetate) (PubChem CID 86636300) has the molecular formula C52H56Cl2F6N12O4 and a molecular weight of 1097.99 g/mol. Its IUPAC name is bis(6-chloro-12-(4,4-dimethylpiperazin-4-ium-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis(6-chloro-12-(4,4-dimethylpiperazin-4-ium-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene);bis(2,2,2-trifluoroacetate)
PubChem CID86636300
Molecular FormulaC52H56Cl2F6N12O4
Molecular Weight1097.99 g/mol
Exact Mass1096.38
IUPAC Namebis(6-chloro-12-(4,4-dimethylpiperazin-4-ium-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene);bis(2,2,2-trifluoroacetate)
SMILESC[N+]1(C)CCN(c2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.C[N+]1(C)CCN(c2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C24H28ClN6.2C2HF3O2/c2*1-31(2)12-10-30(11-13-31)22-9-8-20-15-18(22)7-6-17-4-3-5-19(14-17)28-24-26-16-21(25)23(27-20)29-24;2*3-2(4,5)1(6)7/h2*3-5,8-9,14-16H,6-7,10-13H2,1-2H3,(H2,26,27,28,29);2*(H,6,7)/q2*+1;;/p-2
InChIKeyYIHORJZTJOQEHW-UHFFFAOYSA-L
XLogP7.82
TPSA186.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.99
LogP ≤ 57.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(6-chloro-12-(4,4-dimethylpiperazin-4-ium-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene);bis(2,2,2-trifluoroacetate)?
The IUPAC name of bis(6-chloro-12-(4,4-dimethylpiperazin-4-ium-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene);bis(2,2,2-trifluoroacetate) (CID 86636300) is bis(6-chloro-12-(4,4-dimethylpiperazin-4-ium-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis(6-chloro-12-(4,4-dimethylpiperazin-4-ium-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis(6-chloro-12-(4,4-dimethylpiperazin-4-ium-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene);bis(2,2,2-trifluoroacetate) is C[N+]1(C)CCN(c2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.C[N+]1(C)CCN(c2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of bis(6-chloro-12-(4,4-dimethylpiperazin-4-ium-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene);bis(2,2,2-trifluoroacetate)?
The InChIKey is YIHORJZTJOQEHW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H28ClN6.2C2HF3O2/c2*1-31(2)12-10-30(11-13-31)22-9-8-20-15-18(22)7-6-17-4-3-5-19(14-17)28-24-26-16-21(25)23(27-20)29-24;2*3-2(4,5)1(6)7/h2*3-5,8-9,14-16H,6-7,10-13H2,1-2H3,(H2,26,27,28,29);2*(H,6,7)/q2*+1;;/p-2.
What are the key properties of bis(6-chloro-12-(4,4-dimethylpiperazin-4-ium-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene);bis(2,2,2-trifluoroacetate)?
bis(6-chloro-12-(4,4-dimethylpiperazin-4-ium-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene);bis(2,2,2-trifluoroacetate) has a molecular weight of 1097.99 g/mol, XLogP of 7.82, 2 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-chloro-12-(4,4-dimethylpiperazin-4-ium-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 86636300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).