bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);2,2,2-trifluoroacetate;acetate

C60H67F3N10O10S2 — CID 139902855

About bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);2,2,2-trifluoroacetate;acetate

bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);2,2,2-trifluoroacetate;acetate (PubChem CID 139902855) has the molecular formula C60H67F3N10O10S2 and a molecular weight of 1209.38 g/mol. Its IUPAC name is bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);2,2,2-trifluoroacetate;acetate.

Molecular Properties

• Compound Name: bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);2,2,2-trifluoroacetate;acetate
• PubChem CID: 139902855
• Molecular Formula: C60H67F3N10O10S2
• Molecular Weight: 1209.38 g/mol
• Exact Mass: 1208.44
• IUPAC Name: bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);2,2,2-trifluoroacetate;acetate
• SMILES: CC(=O)[O-].O=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(S(C)(=O)=O)ccc32)c1.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(S(C)(=O)=O)ccc32)c1
• InChI: InChI=1S/2C28H31N5O3S.C2HF3O2.C2H4O2/c2*1-33(2,3)23-10-8-19(9-11-23)17-31-28(34)26-16-22-15-24(37(4,35)36)12-13-25(22)32(26)18-20-6-5-7-21(14-20)27(29)30;3-2(4,5)1(6)7;1-2(3)4/h2*5-16H,17-18H2,1-4H3,(H3-,29,30,31,34);(H,6,7);1H3,(H,3,4)
• InChIKey: LCAUNTIMQHGFGR-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 316.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1209.38
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);2,2,2-trifluoroacetate;acetate?

The IUPAC name of bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);2,2,2-trifluoroacetate;acetate (CID 139902855) is bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);2,2,2-trifluoroacetate;acetate.

What is the SMILES notation for bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);2,2,2-trifluoroacetate;acetate?

The canonical SMILES for bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);2,2,2-trifluoroacetate;acetate is CC(=O)[O-].O=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(S(C)(=O)=O)ccc32)c1.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(S(C)(=O)=O)ccc32)c1.

What is the InChIKey of bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);2,2,2-trifluoroacetate;acetate?

The InChIKey is LCAUNTIMQHGFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H31N5O3S.C2HF3O2.C2H4O2/c2*1-33(2,3)23-10-8-19(9-11-23)17-31-28(34)26-16-22-15-24(37(4,35)36)12-13-25(22)32(26)18-20-6-5-7-21(14-20)27(29)30;3-2(4,5)1(6)7;1-2(3)4/h2*5-16H,17-18H2,1-4H3,(H3-,29,30,31,34);(H,6,7);1H3,(H,3,4).

What are the key properties of bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);2,2,2-trifluoroacetate;acetate?

bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);2,2,2-trifluoroacetate;acetate has a molecular weight of 1209.38 g/mol, XLogP of 5.06, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);2,2,2-trifluoroacetate;acetate is sourced from PubChem (CID 139902855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).