N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine

C21H32N5P — CID 18719498

About N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine

N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine (PubChem CID 18719498) has the molecular formula C21H32N5P and a molecular weight of 385.50 g/mol. Its IUPAC name is N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine.

Molecular Properties

• Compound Name: N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine
• PubChem CID: 18719498
• Molecular Formula: C21H32N5P
• Molecular Weight: 385.50 g/mol
• Exact Mass: 385.24
• IUPAC Name: N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine
• SMILES: C/C(=N\c1c(C)cc(C)cc1C)C1=CCC(/C(C)=N/P(N(C)C)N(C)C)=N1
• InChI: InChI=1S/C21H32N5P/c1-14-12-15(2)21(16(3)13-14)22-17(4)19-10-11-20(23-19)18(5)24-27(25(6)7)26(8)9/h10,12-13H,11H2,1-9H3/b22-17+,24-18+
• InChIKey: MPLXNZRSARXCGL-AGYKUJDWSA-N
• XLogP: 5.24
• TPSA: 43.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.50
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine?

The IUPAC name of N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine (CID 18719498) is N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine.

What is the SMILES notation for N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine?

The canonical SMILES for N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine is C/C(=N\c1c(C)cc(C)cc1C)C1=CCC(/C(C)=N/P(N(C)C)N(C)C)=N1.

What is the InChIKey of N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine?

The InChIKey is MPLXNZRSARXCGL-AGYKUJDWSA-N. The full InChI is InChI=1S/C21H32N5P/c1-14-12-15(2)21(16(3)13-14)22-17(4)19-10-11-20(23-19)18(5)24-27(25(6)7)26(8)9/h10,12-13H,11H2,1-9H3/b22-17+,24-18+.

What are the key properties of N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine?

N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine has a molecular weight of 385.50 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine is sourced from PubChem (CID 18719498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).