[3-[2-[5-[3,3-dimethyl-1-(5-tritiooxypentyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy-methylphosphanyl] N-ethylmethanimidate chloride

C37H51ClN3O3P — CID 167596075

About [3-[2-[5-[3,3-dimethyl-1-(5-tritiooxypentyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy-methylphosphanyl] N-ethylmethanimidate chloride

[3-[2-[5-[3,3-dimethyl-1-(5-tritiooxypentyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy-methylphosphanyl] N-ethylmethanimidate chloride (PubChem CID 167596075) has the molecular formula C37H51ClN3O3P and a molecular weight of 654.27 g/mol. Its IUPAC name is [3-[2-[5-[3,3-dimethyl-1-(5-tritiooxypentyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy-methylphosphanyl] N-ethylmethanimidate chloride.

Molecular Properties

• Compound Name: [3-[2-[5-[3,3-dimethyl-1-(5-tritiooxypentyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy-methylphosphanyl] N-ethylmethanimidate chloride
• PubChem CID: 167596075
• Molecular Formula: C37H51ClN3O3P
• Molecular Weight: 654.27 g/mol
• Exact Mass: 653.34
• IUPAC Name: [3-[2-[5-[3,3-dimethyl-1-(5-tritiooxypentyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy-methylphosphanyl] N-ethylmethanimidate chloride
• SMILES: [3H]OCCCCCN1C(=CC=CC=CC2=[N+](CCCOP(C)O/C=N/CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-]
• InChI: InChI=1S/C37H51N3O3P.ClH/c1-7-38-29-43-44(6)42-28-18-26-40-33-22-15-13-20-31(33)37(4,5)35(40)24-11-8-10-23-34-36(2,3)30-19-12-14-21-32(30)39(34)25-16-9-17-27-41;/h8,10-15,19-24,29,41H,7,9,16-18,25-28H2,1-6H3;1H/q+1;/p-1/b38-29+;/i41T
• InChIKey: PGQLDRDVTCDKNP-PWYDIQBUSA-M
• XLogP: 5.44
• TPSA: 57.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.27
LogP ≤ 5	5.44
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[5-[3,3-dimethyl-1-(5-tritiooxypentyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy-methylphosphanyl] N-ethylmethanimidate chloride?

The IUPAC name of [3-[2-[5-[3,3-dimethyl-1-(5-tritiooxypentyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy-methylphosphanyl] N-ethylmethanimidate chloride (CID 167596075) is [3-[2-[5-[3,3-dimethyl-1-(5-tritiooxypentyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy-methylphosphanyl] N-ethylmethanimidate chloride.

What is the SMILES notation for [3-[2-[5-[3,3-dimethyl-1-(5-tritiooxypentyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy-methylphosphanyl] N-ethylmethanimidate chloride?

The canonical SMILES for [3-[2-[5-[3,3-dimethyl-1-(5-tritiooxypentyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy-methylphosphanyl] N-ethylmethanimidate chloride is [3H]OCCCCCN1C(=CC=CC=CC2=[N+](CCCOP(C)O/C=N/CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-].

What is the InChIKey of [3-[2-[5-[3,3-dimethyl-1-(5-tritiooxypentyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy-methylphosphanyl] N-ethylmethanimidate chloride?

The InChIKey is PGQLDRDVTCDKNP-PWYDIQBUSA-M. The full InChI is InChI=1S/C37H51N3O3P.ClH/c1-7-38-29-43-44(6)42-28-18-26-40-33-22-15-13-20-31(33)37(4,5)35(40)24-11-8-10-23-34-36(2,3)30-19-12-14-21-32(30)39(34)25-16-9-17-27-41;/h8,10-15,19-24,29,41H,7,9,16-18,25-28H2,1-6H3;1H/q+1;/p-1/b38-29+;/i41T;.

What are the key properties of [3-[2-[5-[3,3-dimethyl-1-(5-tritiooxypentyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy-methylphosphanyl] N-ethylmethanimidate chloride?

[3-[2-[5-[3,3-dimethyl-1-(5-tritiooxypentyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy-methylphosphanyl] N-ethylmethanimidate chloride has a molecular weight of 654.27 g/mol, XLogP of 5.44, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[5-[3,3-dimethyl-1-(5-tritiooxypentyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy-methylphosphanyl] N-ethylmethanimidate chloride is sourced from PubChem (CID 167596075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).