N,N-dideuterio-N'-[(1,4,5,6,7-pentadeuteriobenzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N,N-dideuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;4-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylazanium;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;2,2,2-trifluoroacetate

C86H109F3N20O2 — CID 163524995

About N,N-dideuterio-N'-[(1,4,5,6,7-pentadeuteriobenzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N,N-dideuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;4-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylazanium;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;2,2,2-trifluoroacetate

N,N-dideuterio-N'-[(1,4,5,6,7-pentadeuteriobenzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N,N-dideuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;4-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylazanium;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;2,2,2-trifluoroacetate (PubChem CID 163524995) has the molecular formula C86H109F3N20O2 and a molecular weight of 1533.08 g/mol. Its IUPAC name is N,N-dideuterio-N'-[(1,4,5,6,7-pentadeuteriobenzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N,N-dideuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;4-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylazanium;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: N,N-dideuterio-N'-[(1,4,5,6,7-pentadeuteriobenzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N,N-dideuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;4-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylazanium;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;2,2,2-trifluoroacetate
• PubChem CID: 163524995
• Molecular Formula: C86H109F3N20O2
• Molecular Weight: 1533.08 g/mol
• Exact Mass: 1532.03
• IUPAC Name: N,N-dideuterio-N'-[(1,4,5,6,7-pentadeuteriobenzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N,N-dideuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;4-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylazanium;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;2,2,2-trifluoroacetate
• SMILES: O=C([O-])C(F)(F)F.[2H]c1c([2H])c([2H])c2[nH]c(CN(CCCCN([2H])[2H])[C@H]3CCCc4cccnc43)nc2c1[2H].[2H]c1c([2H])c([2H])c2[nH]c(CN(CCCCN)[C@H]3CCCc4cccnc43)nc2c1[2H].[2H]c1c([2H])c([2H])c2[nH]c(CN(CCCC[NH3+])[C@H]3CCCc4cccnc43)nc2c1[2H].[2H]c1c([2H])c([2H])c2c(nc(CN(CCCCN([2H])[2H])[C@H]3CCCc4cccnc43)n2[2H])c1[2H]
• InChI: InChI=1S/4C21H27N5.C2HF3O2/c4*22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19;3-2(4,5)1(6)7/h4*1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25);(H,6,7)/t4*19-;/m0000./s1/i4*1D,2D,9D,10D;/hD5
• InChIKey: VBUYRLIZWZQQFS-GALAUDIOSA-N
• XLogP: 12.89
• TPSA: 325.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1533.08
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dideuterio-N'-[(1,4,5,6,7-pentadeuteriobenzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N,N-dideuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;4-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylazanium;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;2,2,2-trifluoroacetate?

The IUPAC name of N,N-dideuterio-N'-[(1,4,5,6,7-pentadeuteriobenzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N,N-dideuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;4-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylazanium;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;2,2,2-trifluoroacetate (CID 163524995) is N,N-dideuterio-N'-[(1,4,5,6,7-pentadeuteriobenzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N,N-dideuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;4-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylazanium;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;2,2,2-trifluoroacetate.

What is the SMILES notation for N,N-dideuterio-N'-[(1,4,5,6,7-pentadeuteriobenzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N,N-dideuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;4-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylazanium;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;2,2,2-trifluoroacetate?

The canonical SMILES for N,N-dideuterio-N'-[(1,4,5,6,7-pentadeuteriobenzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N,N-dideuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;4-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylazanium;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[2H]c1c([2H])c([2H])c2[nH]c(CN(CCCCN([2H])[2H])[C@H]3CCCc4cccnc43)nc2c1[2H].[2H]c1c([2H])c([2H])c2[nH]c(CN(CCCCN)[C@H]3CCCc4cccnc43)nc2c1[2H].[2H]c1c([2H])c([2H])c2[nH]c(CN(CCCC[NH3+])[C@H]3CCCc4cccnc43)nc2c1[2H].[2H]c1c([2H])c([2H])c2c(nc(CN(CCCCN([2H])[2H])[C@H]3CCCc4cccnc43)n2[2H])c1[2H].

What is the InChIKey of N,N-dideuterio-N'-[(1,4,5,6,7-pentadeuteriobenzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N,N-dideuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;4-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylazanium;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;2,2,2-trifluoroacetate?

The InChIKey is VBUYRLIZWZQQFS-GALAUDIOSA-N. The full InChI is InChI=1S/4C21H27N5.C2HF3O2/c4*22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19;3-2(4,5)1(6)7/h4*1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25);(H,6,7)/t4*19-;/m0000./s1/i4*1D,2D,9D,10D;/hD5.

What are the key properties of N,N-dideuterio-N'-[(1,4,5,6,7-pentadeuteriobenzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N,N-dideuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;4-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylazanium;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;2,2,2-trifluoroacetate?

N,N-dideuterio-N'-[(1,4,5,6,7-pentadeuteriobenzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N,N-dideuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;4-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylazanium;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;2,2,2-trifluoroacetate has a molecular weight of 1533.08 g/mol, XLogP of 12.89, 30 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dideuterio-N'-[(1,4,5,6,7-pentadeuteriobenzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N,N-dideuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;4-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylazanium;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;2,2,2-trifluoroacetate is sourced from PubChem (CID 163524995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).