bis(N-(6-chloro-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-nonaen-12-yl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)acetamide);bis(2,2,2-trifluoroacetate)

C58H64Cl2F6N12O6 — CID 140543289

IUPACbis(N-(6-chloro-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-nonaen-12-yl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)acetamide);bis(2,2,2-trifluoroacetate)
SMILESC[N+]1(C)CCC(CC(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.C[N+]1(C)CCC(CC(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C27H31ClN6O.2C2HF3O2/c2*1-34(2)12-10-19(11-13-34)15-25(35)32-24-9-8-22-16-20(24)7-6-18-4-3-5-21(14-18)31-27-29-17-23(28)26(30-22)33-27;2*3-2(4,5)1(6)7/h2*3-5,8-9,14,16-17,19H,6-7,10-13,15H2,1-2H3,(H2-,29,30,31,32,33,35);2*(H,6,7)
InChIKeyPHFLPELTBAPYSB-UHFFFAOYSA-N
MW1210.12 g/mol
LogP9.66
Rot. Bonds6

About bis(N-(6-chloro-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-nonaen-12-yl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)acetamide);bis(2,2,2-trifluoroacetate)

bis(N-(6-chloro-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-nonaen-12-yl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)acetamide);bis(2,2,2-trifluoroacetate) (PubChem CID 140543289) has the molecular formula C58H64Cl2F6N12O6 and a molecular weight of 1210.12 g/mol. Its IUPAC name is bis(N-(6-chloro-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-nonaen-12-yl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)acetamide);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis(N-(6-chloro-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-nonaen-12-yl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)acetamide);bis(2,2,2-trifluoroacetate)
PubChem CID140543289
Molecular FormulaC58H64Cl2F6N12O6
Molecular Weight1210.12 g/mol
Exact Mass1208.44
IUPAC Namebis(N-(6-chloro-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-nonaen-12-yl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)acetamide);bis(2,2,2-trifluoroacetate)
SMILESC[N+]1(C)CCC(CC(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.C[N+]1(C)CCC(CC(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C27H31ClN6O.2C2HF3O2/c2*1-34(2)12-10-19(11-13-34)15-25(35)32-24-9-8-22-16-20(24)7-6-18-4-3-5-21(14-18)31-27-29-17-23(28)26(30-22)33-27;2*3-2(4,5)1(6)7/h2*3-5,8-9,14,16-17,19H,6-7,10-13,15H2,1-2H3,(H2-,29,30,31,32,33,35);2*(H,6,7)
InChIKeyPHFLPELTBAPYSB-UHFFFAOYSA-N
XLogP9.66
TPSA238.14 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001210.12
LogP ≤ 59.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze bis(N-(6-chloro-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-nonaen-12-yl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)acetamide);bis(2,2,2-trifluoroacetate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(N-(6-chloro-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-nonaen-12-yl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)acetamide);bis(2,2,2-trifluoroacetate)?
The IUPAC name of bis(N-(6-chloro-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-nonaen-12-yl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)acetamide);bis(2,2,2-trifluoroacetate) (CID 140543289) is bis(N-(6-chloro-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-nonaen-12-yl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)acetamide);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis(N-(6-chloro-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-nonaen-12-yl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)acetamide);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis(N-(6-chloro-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-nonaen-12-yl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)acetamide);bis(2,2,2-trifluoroacetate) is C[N+]1(C)CCC(CC(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.C[N+]1(C)CCC(CC(=O)Nc2ccc3cc2CCc2cccc(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(N-(6-chloro-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-nonaen-12-yl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)acetamide);bis(2,2,2-trifluoroacetate)?
The InChIKey is PHFLPELTBAPYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H31ClN6O.2C2HF3O2/c2*1-34(2)12-10-19(11-13-34)15-25(35)32-24-9-8-22-16-20(24)7-6-18-4-3-5-21(14-18)31-27-29-17-23(28)26(30-22)33-27;2*3-2(4,5)1(6)7/h2*3-5,8-9,14,16-17,19H,6-7,10-13,15H2,1-2H3,(H2-,29,30,31,32,33,35);2*(H,6,7).
What are the key properties of bis(N-(6-chloro-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-nonaen-12-yl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)acetamide);bis(2,2,2-trifluoroacetate)?
bis(N-(6-chloro-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-nonaen-12-yl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)acetamide);bis(2,2,2-trifluoroacetate) has a molecular weight of 1210.12 g/mol, XLogP of 9.66, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(6-chloro-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-nonaen-12-yl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)acetamide);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 140543289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).