bis[2-(aminomethylideneamino)ethyl]-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentyl]-methylazanium

C31H44N9O2+ — CID 25129343

About bis[2-(aminomethylideneamino)ethyl]-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentyl]-methylazanium

bis[2-(aminomethylideneamino)ethyl]-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentyl]-methylazanium (PubChem CID 25129343) has the molecular formula C31H44N9O2+ and a molecular weight of 574.75 g/mol. Its IUPAC name is bis[2-(aminomethylideneamino)ethyl]-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentyl]-methylazanium.

Molecular Properties

• Compound Name: bis[2-(aminomethylideneamino)ethyl]-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentyl]-methylazanium
• PubChem CID: 25129343
• Molecular Formula: C31H44N9O2+
• Molecular Weight: 574.75 g/mol
• Exact Mass: 574.36
• IUPAC Name: bis[2-(aminomethylideneamino)ethyl]-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentyl]-methylazanium
• SMILES: C[N+](CCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1)(CC/N=C/N)CC/N=C/N
• InChI: InChI=1S/C31H43N9O2/c1-40(18-15-35-22-32,19-16-36-23-33)17-7-11-27(34)30(41)39-29(14-13-24-8-3-2-4-9-24)31(42)38-26-20-25-10-5-6-12-28(25)37-21-26/h2-6,8-10,12,20-23,27,29H,7,11,13-19,34H2,1H3,(H5-,32,33,35,36,38,39,41,42)/p+1/t27-,29+/m0/s1
• InChIKey: IDOXXZYDEOBMRZ-LMSSTIIKSA-O
• XLogP: 1.82
• TPSA: 173.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.75
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[2-(aminomethylideneamino)ethyl]-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentyl]-methylazanium?

The IUPAC name of bis[2-(aminomethylideneamino)ethyl]-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentyl]-methylazanium (CID 25129343) is bis[2-(aminomethylideneamino)ethyl]-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentyl]-methylazanium.

What is the SMILES notation for bis[2-(aminomethylideneamino)ethyl]-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentyl]-methylazanium?

The canonical SMILES for bis[2-(aminomethylideneamino)ethyl]-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentyl]-methylazanium is C[N+](CCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1)(CC/N=C/N)CC/N=C/N.

What is the InChIKey of bis[2-(aminomethylideneamino)ethyl]-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentyl]-methylazanium?

The InChIKey is IDOXXZYDEOBMRZ-LMSSTIIKSA-O. The full InChI is InChI=1S/C31H43N9O2/c1-40(18-15-35-22-32,19-16-36-23-33)17-7-11-27(34)30(41)39-29(14-13-24-8-3-2-4-9-24)31(42)38-26-20-25-10-5-6-12-28(25)37-21-26/h2-6,8-10,12,20-23,27,29H,7,11,13-19,34H2,1H3,(H5-,32,33,35,36,38,39,41,42)/p+1/t27-,29+/m0/s1.

What are the key properties of bis[2-(aminomethylideneamino)ethyl]-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentyl]-methylazanium?

bis[2-(aminomethylideneamino)ethyl]-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentyl]-methylazanium has a molecular weight of 574.75 g/mol, XLogP of 1.82, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-(aminomethylideneamino)ethyl]-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentyl]-methylazanium is sourced from PubChem (CID 25129343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).