[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[7-carboxy-2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N'-methylcarbamimidoyl]-(diethylamino)azanium

C34H43F6N6O2+ — CID 152855243

About [N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[7-carboxy-2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N'-methylcarbamimidoyl]-(diethylamino)azanium

[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[7-carboxy-2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N'-methylcarbamimidoyl]-(diethylamino)azanium (PubChem CID 152855243) has the molecular formula C34H43F6N6O2+ and a molecular weight of 681.75 g/mol. Its IUPAC name is [N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[7-carboxy-2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N'-methylcarbamimidoyl]-(diethylamino)azanium.

Molecular Properties

• Compound Name: [N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[7-carboxy-2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N'-methylcarbamimidoyl]-(diethylamino)azanium
• PubChem CID: 152855243
• Molecular Formula: C34H43F6N6O2+
• Molecular Weight: 681.75 g/mol
• Exact Mass: 681.33
• IUPAC Name: [N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[7-carboxy-2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N'-methylcarbamimidoyl]-(diethylamino)azanium
• SMILES: CCN(CC)[NH2+]/C(=N\C)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccc(C(=O)O)cc2nc1N(CC)CC1CCCC1
• InChI: InChI=1S/C34H42F6N6O2/c1-5-44(19-22-10-8-9-11-22)30-26(16-24-12-13-25(31(47)48)17-29(24)42-30)21-45(32(41-4)43-46(6-2)7-3)20-23-14-27(33(35,36)37)18-28(15-23)34(38,39)40/h12-18,22H,5-11,19-21H2,1-4H3,(H,41,43)(H,47,48)/p+1
• InChIKey: TWGJQVXQKJOOFU-UHFFFAOYSA-O
• XLogP: 6.80
• TPSA: 88.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.75
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[7-carboxy-2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N'-methylcarbamimidoyl]-(diethylamino)azanium?

The IUPAC name of [N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[7-carboxy-2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N'-methylcarbamimidoyl]-(diethylamino)azanium (CID 152855243) is [N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[7-carboxy-2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N'-methylcarbamimidoyl]-(diethylamino)azanium.

What is the SMILES notation for [N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[7-carboxy-2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N'-methylcarbamimidoyl]-(diethylamino)azanium?

The canonical SMILES for [N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[7-carboxy-2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N'-methylcarbamimidoyl]-(diethylamino)azanium is CCN(CC)[NH2+]/C(=N\C)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccc(C(=O)O)cc2nc1N(CC)CC1CCCC1.

What is the InChIKey of [N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[7-carboxy-2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N'-methylcarbamimidoyl]-(diethylamino)azanium?

The InChIKey is TWGJQVXQKJOOFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H42F6N6O2/c1-5-44(19-22-10-8-9-11-22)30-26(16-24-12-13-25(31(47)48)17-29(24)42-30)21-45(32(41-4)43-46(6-2)7-3)20-23-14-27(33(35,36)37)18-28(15-23)34(38,39)40/h12-18,22H,5-11,19-21H2,1-4H3,(H,41,43)(H,47,48)/p+1.

What are the key properties of [N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[7-carboxy-2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N'-methylcarbamimidoyl]-(diethylamino)azanium?

[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[7-carboxy-2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N'-methylcarbamimidoyl]-(diethylamino)azanium has a molecular weight of 681.75 g/mol, XLogP of 6.80, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[7-carboxy-2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N'-methylcarbamimidoyl]-(diethylamino)azanium is sourced from PubChem (CID 152855243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).