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

C58H62F6N12O6 — CID 139902850

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

bis([4-[[[5-amino-1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate) (PubChem CID 139902850) has the molecular formula C58H62F6N12O6 and a molecular weight of 1137.20 g/mol. Its IUPAC name is bis([4-[[[5-amino-1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: bis([4-[[[5-amino-1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate)
• PubChem CID: 139902850
• Molecular Formula: C58H62F6N12O6
• Molecular Weight: 1137.20 g/mol
• Exact Mass: 1136.48
• IUPAC Name: bis([4-[[[5-amino-1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate)
• SMILES: O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(N)ccc32)c1.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(N)ccc32)c1
• InChI: InChI=1S/2C27H30N6O.2C2HF3O2/c2*1-33(2,3)23-10-7-18(8-11-23)16-31-27(34)25-15-21-14-22(28)9-12-24(21)32(25)17-19-5-4-6-20(13-19)26(29)30;2*3-2(4,5)1(6)7/h2*4-15H,16-17,28H2,1-3H3,(H3-,29,30,31,34);2*(H,6,7)
• InChIKey: QQASQBBQGKIWOY-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 300.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1137.20
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[[[5-amino-1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate)?

The IUPAC name of bis([4-[[[5-amino-1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate) (CID 139902850) is bis([4-[[[5-amino-1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate).

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

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

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

The InChIKey is QQASQBBQGKIWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H30N6O.2C2HF3O2/c2*1-33(2,3)23-10-7-18(8-11-23)16-31-27(34)25-15-21-14-22(28)9-12-24(21)32(25)17-19-5-4-6-20(13-19)26(29)30;2*3-2(4,5)1(6)7/h2*4-15H,16-17,28H2,1-3H3,(H3-,29,30,31,34);2*(H,6,7).

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

bis([4-[[[5-amino-1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate) has a molecular weight of 1137.20 g/mol, XLogP of 5.96, 14 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis([4-[[[5-amino-1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 139902850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).