[1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium

C42H47N4O3+ — CID 139253450

About [1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium

[1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium (PubChem CID 139253450) has the molecular formula C42H47N4O3+ and a molecular weight of 655.86 g/mol. Its IUPAC name is [1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium.

Molecular Properties

• Compound Name: [1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium
• PubChem CID: 139253450
• Molecular Formula: C42H47N4O3+
• Molecular Weight: 655.86 g/mol
• Exact Mass: 655.36
• IUPAC Name: [1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium
• SMILES: Cc1ccc(C(NCCCCC(NC(=O)C([NH3+])Cc2ccccc2)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C42H46N4O3/c1-31-20-24-36(25-21-31)42(34-15-7-3-8-16-34,35-17-9-4-10-18-35)44-28-12-11-19-39(41(49)45-37-26-22-33(30-47)23-27-37)46-40(48)38(43)29-32-13-5-2-6-14-32/h2-10,13-18,20-27,38-39,44,47H,11-12,19,28-30,43H2,1H3,(H,45,49)(H,46,48)/p+1
• InChIKey: MGTWXHPRRFYSKP-UHFFFAOYSA-O
• XLogP: 5.52
• TPSA: 118.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.86
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium?

The IUPAC name of [1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium (CID 139253450) is [1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium.

What is the SMILES notation for [1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium?

The canonical SMILES for [1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium is Cc1ccc(C(NCCCCC(NC(=O)C([NH3+])Cc2ccccc2)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium?

The InChIKey is MGTWXHPRRFYSKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H46N4O3/c1-31-20-24-36(25-21-31)42(34-15-7-3-8-16-34,35-17-9-4-10-18-35)44-28-12-11-19-39(41(49)45-37-26-22-33(30-47)23-27-37)46-40(48)38(43)29-32-13-5-2-6-14-32/h2-10,13-18,20-27,38-39,44,47H,11-12,19,28-30,43H2,1H3,(H,45,49)(H,46,48)/p+1.

What are the key properties of [1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium?

[1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium has a molecular weight of 655.86 g/mol, XLogP of 5.52, 16 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium is sourced from PubChem (CID 139253450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).