bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium);acetate;chloride

C60H65ClF2N10O4 — CID 139902867

About bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium);acetate;chloride

bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium);acetate;chloride (PubChem CID 139902867) has the molecular formula C60H65ClF2N10O4 and a molecular weight of 1063.69 g/mol. Its IUPAC name is bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium);acetate;chloride.

Molecular Properties

• Compound Name: bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium);acetate;chloride
• PubChem CID: 139902867
• Molecular Formula: C60H65ClF2N10O4
• Molecular Weight: 1063.69 g/mol
• Exact Mass: 1062.48
• IUPAC Name: bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium);acetate;chloride
• SMILES: CC(=O)[O-].[Cl-].[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)CC=C)cc3)cc3cc(F)ccc32)c1.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)CC=C)cc3)cc3cc(F)ccc32)c1
• InChI: InChI=1S/2C29H30FN5O.C2H4O2.ClH/c2*1-4-14-35(2,3)25-11-8-20(9-12-25)18-33-29(36)27-17-23-16-24(30)10-13-26(23)34(27)19-21-6-5-7-22(15-21)28(31)32;1-2(3)4;/h2*4-13,15-17H,1,14,18-19H2,2-3H3,(H3-,31,32,33,36);1H3,(H,3,4);1H
• InChIKey: PVVKTAICHWJTDS-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 207.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.69
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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': 'isolated_alkene', '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-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium);acetate;chloride?

The IUPAC name of bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium);acetate;chloride (CID 139902867) is bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium);acetate;chloride.

What is the SMILES notation for bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium);acetate;chloride?

The canonical SMILES for bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium);acetate;chloride is CC(=O)[O-].[Cl-].[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)CC=C)cc3)cc3cc(F)ccc32)c1.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)CC=C)cc3)cc3cc(F)ccc32)c1.

What is the InChIKey of bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium);acetate;chloride?

The InChIKey is PVVKTAICHWJTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H30FN5O.C2H4O2.ClH/c2*1-4-14-35(2,3)25-11-8-20(9-12-25)18-33-29(36)27-17-23-16-24(30)10-13-26(23)34(27)19-21-6-5-7-22(15-21)28(31)32;1-2(3)4;/h2*4-13,15-17H,1,14,18-19H2,2-3H3,(H3-,31,32,33,36);1H3,(H,3,4);1H.

What are the key properties of bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium);acetate;chloride?

bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium);acetate;chloride has a molecular weight of 1063.69 g/mol, XLogP of 5.35, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium);acetate;chloride is sourced from PubChem (CID 139902867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).