N-[3-(dimethylamino)propyl]-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide

C34H40N5O2+ — CID 156559208

About N-[3-(dimethylamino)propyl]-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide

N-[3-(dimethylamino)propyl]-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide (PubChem CID 156559208) has the molecular formula C34H40N5O2+ and a molecular weight of 550.73 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide
• PubChem CID: 156559208
• Molecular Formula: C34H40N5O2+
• Molecular Weight: 550.73 g/mol
• Exact Mass: 550.32
• IUPAC Name: N-[3-(dimethylamino)propyl]-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide
• SMILES: CN(C)CCCNC(=O)CCCN(C)c1cc(/C=C2/Oc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1
• InChI: InChI=1S/C34H39N5O2/c1-36(2)22-13-21-35-32(40)20-12-23-37(3)33-24-26(25-34-38(4)30-18-10-11-19-31(30)41-34)28-16-8-9-17-29(28)39(33)27-14-6-5-7-15-27/h5-11,14-19,24-25H,12-13,20-23H2,1-4H3/p+1
• InChIKey: JEKXEBSTYXYNSW-UHFFFAOYSA-O
• XLogP: 5.23
• TPSA: 51.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.73
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide (CID 156559208) is N-[3-(dimethylamino)propyl]-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide is CN(C)CCCNC(=O)CCCN(C)c1cc(/C=C2/Oc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1.

What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide?

The InChIKey is JEKXEBSTYXYNSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H39N5O2/c1-36(2)22-13-21-35-32(40)20-12-23-37(3)33-24-26(25-34-38(4)30-18-10-11-19-31(30)41-34)28-16-8-9-17-29(28)39(33)27-14-6-5-7-15-27/h5-11,14-19,24-25H,12-13,20-23H2,1-4H3/p+1.

What are the key properties of N-[3-(dimethylamino)propyl]-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide?

N-[3-(dimethylamino)propyl]-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide has a molecular weight of 550.73 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-4-[methyl-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide is sourced from PubChem (CID 156559208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).