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

C58H58Cl2F6N10O6 — CID 139902835

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

bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate) (PubChem CID 139902835) has the molecular formula C58H58Cl2F6N10O6 and a molecular weight of 1176.06 g/mol. Its IUPAC name is bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate)
• PubChem CID: 139902835
• Molecular Formula: C58H58Cl2F6N10O6
• Molecular Weight: 1176.06 g/mol
• Exact Mass: 1174.38
• IUPAC Name: bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-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(Cl)ccc32)c1.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(Cl)ccc32)c1
• InChI: InChI=1S/2C27H28ClN5O.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,16-17H2,1-3H3,(H3-,29,30,31,34);2*(H,6,7)
• InChIKey: RLVMKSYOEFLWHW-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 248.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.06
LogP ≤ 5	8.10
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]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate)?

The IUPAC name of bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate) (CID 139902835) is bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate).

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

The canonical SMILES for bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-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(Cl)ccc32)c1.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(Cl)ccc32)c1.

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

The InChIKey is RLVMKSYOEFLWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H28ClN5O.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,16-17H2,1-3H3,(H3-,29,30,31,34);2*(H,6,7).

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

bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate) has a molecular weight of 1176.06 g/mol, XLogP of 8.10, 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]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 139902835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).