[2-amino-5-[[4-[4-[[2-(4-chlorophenyl)-5-piperazin-1-ylphenyl]methyl]piperazin-1-yl]benzoyl]amino]sulfanylphenyl]-hydroxyazanium;N,N-dimethyl-4-phenylsulfanylbutan-1-amine

C46H58ClN8O2S2+ — CID 170584419

About [2-amino-5-[[4-[4-[[2-(4-chlorophenyl)-5-piperazin-1-ylphenyl]methyl]piperazin-1-yl]benzoyl]amino]sulfanylphenyl]-hydroxyazanium;N,N-dimethyl-4-phenylsulfanylbutan-1-amine

[2-amino-5-[[4-[4-[[2-(4-chlorophenyl)-5-piperazin-1-ylphenyl]methyl]piperazin-1-yl]benzoyl]amino]sulfanylphenyl]-hydroxyazanium;N,N-dimethyl-4-phenylsulfanylbutan-1-amine (PubChem CID 170584419) has the molecular formula C46H58ClN8O2S2+ and a molecular weight of 854.61 g/mol. Its IUPAC name is [2-amino-5-[[4-[4-[[2-(4-chlorophenyl)-5-piperazin-1-ylphenyl]methyl]piperazin-1-yl]benzoyl]amino]sulfanylphenyl]-hydroxyazanium;N,N-dimethyl-4-phenylsulfanylbutan-1-amine.

Molecular Properties

• Compound Name: [2-amino-5-[[4-[4-[[2-(4-chlorophenyl)-5-piperazin-1-ylphenyl]methyl]piperazin-1-yl]benzoyl]amino]sulfanylphenyl]-hydroxyazanium;N,N-dimethyl-4-phenylsulfanylbutan-1-amine
• PubChem CID: 170584419
• Molecular Formula: C46H58ClN8O2S2+
• Molecular Weight: 854.61 g/mol
• Exact Mass: 853.38
• IUPAC Name: [2-amino-5-[[4-[4-[[2-(4-chlorophenyl)-5-piperazin-1-ylphenyl]methyl]piperazin-1-yl]benzoyl]amino]sulfanylphenyl]-hydroxyazanium;N,N-dimethyl-4-phenylsulfanylbutan-1-amine
• SMILES: CN(C)CCCCSc1ccccc1.Nc1ccc(SNC(=O)c2ccc(N3CCN(Cc4cc(N5CCNCC5)ccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[NH2+]O
• InChI: InChI=1S/C34H38ClN7O2S.C12H19NS/c35-27-5-1-24(2-6-27)31-11-9-29(41-15-13-37-14-16-41)21-26(31)23-40-17-19-42(20-18-40)28-7-3-25(4-8-28)34(43)39-45-30-10-12-32(36)33(22-30)38-44;1-13(2)10-6-7-11-14-12-8-4-3-5-9-12/h1-12,21-22,37-38,44H,13-20,23,36H2,(H,39,43);3-5,8-9H,6-7,10-11H2,1-2H3/p+1
• InChIKey: XBHBCVYYGYAGNN-UHFFFAOYSA-O
• XLogP: 7.46
• TPSA: 116.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.61
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[[4-[4-[[2-(4-chlorophenyl)-5-piperazin-1-ylphenyl]methyl]piperazin-1-yl]benzoyl]amino]sulfanylphenyl]-hydroxyazanium;N,N-dimethyl-4-phenylsulfanylbutan-1-amine?

The IUPAC name of [2-amino-5-[[4-[4-[[2-(4-chlorophenyl)-5-piperazin-1-ylphenyl]methyl]piperazin-1-yl]benzoyl]amino]sulfanylphenyl]-hydroxyazanium;N,N-dimethyl-4-phenylsulfanylbutan-1-amine (CID 170584419) is [2-amino-5-[[4-[4-[[2-(4-chlorophenyl)-5-piperazin-1-ylphenyl]methyl]piperazin-1-yl]benzoyl]amino]sulfanylphenyl]-hydroxyazanium;N,N-dimethyl-4-phenylsulfanylbutan-1-amine.

What is the SMILES notation for [2-amino-5-[[4-[4-[[2-(4-chlorophenyl)-5-piperazin-1-ylphenyl]methyl]piperazin-1-yl]benzoyl]amino]sulfanylphenyl]-hydroxyazanium;N,N-dimethyl-4-phenylsulfanylbutan-1-amine?

The canonical SMILES for [2-amino-5-[[4-[4-[[2-(4-chlorophenyl)-5-piperazin-1-ylphenyl]methyl]piperazin-1-yl]benzoyl]amino]sulfanylphenyl]-hydroxyazanium;N,N-dimethyl-4-phenylsulfanylbutan-1-amine is CN(C)CCCCSc1ccccc1.Nc1ccc(SNC(=O)c2ccc(N3CCN(Cc4cc(N5CCNCC5)ccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[NH2+]O.

What is the InChIKey of [2-amino-5-[[4-[4-[[2-(4-chlorophenyl)-5-piperazin-1-ylphenyl]methyl]piperazin-1-yl]benzoyl]amino]sulfanylphenyl]-hydroxyazanium;N,N-dimethyl-4-phenylsulfanylbutan-1-amine?

The InChIKey is XBHBCVYYGYAGNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H38ClN7O2S.C12H19NS/c35-27-5-1-24(2-6-27)31-11-9-29(41-15-13-37-14-16-41)21-26(31)23-40-17-19-42(20-18-40)28-7-3-25(4-8-28)34(43)39-45-30-10-12-32(36)33(22-30)38-44;1-13(2)10-6-7-11-14-12-8-4-3-5-9-12/h1-12,21-22,37-38,44H,13-20,23,36H2,(H,39,43);3-5,8-9H,6-7,10-11H2,1-2H3/p+1.

What are the key properties of [2-amino-5-[[4-[4-[[2-(4-chlorophenyl)-5-piperazin-1-ylphenyl]methyl]piperazin-1-yl]benzoyl]amino]sulfanylphenyl]-hydroxyazanium;N,N-dimethyl-4-phenylsulfanylbutan-1-amine?

[2-amino-5-[[4-[4-[[2-(4-chlorophenyl)-5-piperazin-1-ylphenyl]methyl]piperazin-1-yl]benzoyl]amino]sulfanylphenyl]-hydroxyazanium;N,N-dimethyl-4-phenylsulfanylbutan-1-amine has a molecular weight of 854.61 g/mol, XLogP of 7.46, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-5-[[4-[4-[[2-(4-chlorophenyl)-5-piperazin-1-ylphenyl]methyl]piperazin-1-yl]benzoyl]amino]sulfanylphenyl]-hydroxyazanium;N,N-dimethyl-4-phenylsulfanylbutan-1-amine is sourced from PubChem (CID 170584419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).