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

C58H60F6N10O6 — CID 139902848

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

bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate) (PubChem CID 139902848) has the molecular formula C58H60F6N10O6 and a molecular weight of 1107.17 g/mol. Its IUPAC name is bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate)
• PubChem CID: 139902848
• Molecular Formula: C58H60F6N10O6
• Molecular Weight: 1107.17 g/mol
• Exact Mass: 1106.46
• IUPAC Name: bis([4-[[[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)cc3ccccc32)c1.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3ccccc32)c1
• InChI: InChI=1S/2C27H29N5O.2C2HF3O2/c2*1-32(2,3)23-13-11-19(12-14-23)17-30-27(33)25-16-21-8-4-5-10-24(21)31(25)18-20-7-6-9-22(15-20)26(28)29;2*3-2(4,5)1(6)7/h2*4-16H,17-18H2,1-3H3,(H3-,28,29,30,33);2*(H,6,7)
• InChIKey: GNKMSZMLINTUEQ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 248.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.17
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate)?

The IUPAC name of bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate) (CID 139902848) is bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate).

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

The canonical SMILES for bis([4-[[[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)cc3ccccc32)c1.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3ccccc32)c1.

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

The InChIKey is GNKMSZMLINTUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H29N5O.2C2HF3O2/c2*1-32(2,3)23-13-11-19(12-14-23)17-30-27(33)25-16-21-8-4-5-10-24(21)31(25)18-20-7-6-9-22(15-20)26(28)29;2*3-2(4,5)1(6)7/h2*4-16H,17-18H2,1-3H3,(H3-,28,29,30,33);2*(H,6,7).

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

bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate) has a molecular weight of 1107.17 g/mol, XLogP of 6.80, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 139902848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).