3-[dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium tetraiodide

C53H62I4N6O2 — CID 102602100

About 3-[dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium tetraiodide

3-[dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium tetraiodide (PubChem CID 102602100) has the molecular formula C53H62I4N6O2 and a molecular weight of 1322.73 g/mol. Its IUPAC name is 3-[dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium tetraiodide.

Molecular Properties

• Compound Name: 3-[dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium tetraiodide
• PubChem CID: 102602100
• Molecular Formula: C53H62I4N6O2
• Molecular Weight: 1322.73 g/mol
• Exact Mass: 1322.11
• IUPAC Name: 3-[dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium tetraiodide
• SMILES: CN1/C(=C\C=C\c2cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]3ccc(/C=C/C=C4/Oc5ccccc5N4C)c4ccccc43)c3ccccc23)Oc2ccccc21.[I-].[I-].[I-].[I-]
• InChI: InChI=1S/C53H62N6O2.4HI/c1-54-48-26-11-13-28-50(48)60-52(54)30-15-20-42-32-36-56(46-24-9-7-22-44(42)46)34-17-38-58(3,4)40-19-41-59(5,6)39-18-35-57-37-33-43(45-23-8-10-25-47(45)57)21-16-31-53-55(2)49-27-12-14-29-51(49)61-53;;;;/h7-16,20-33,36-37H,17-19,34-35,38-41H2,1-6H3;4*1H/q+4;;;;/p-4
• InChIKey: VLRAOTOBRYVTHM-UHFFFAOYSA-J
• XLogP: -2.63
• TPSA: 32.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1322.73
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium tetraiodide?

The IUPAC name of 3-[dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium tetraiodide (CID 102602100) is 3-[dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium tetraiodide.

What is the SMILES notation for 3-[dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium tetraiodide?

The canonical SMILES for 3-[dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium tetraiodide is CN1/C(=C\C=C\c2cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]3ccc(/C=C/C=C4/Oc5ccccc5N4C)c4ccccc43)c3ccccc23)Oc2ccccc21.[I-].[I-].[I-].[I-].

What is the InChIKey of 3-[dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium tetraiodide?

The InChIKey is VLRAOTOBRYVTHM-UHFFFAOYSA-J. The full InChI is InChI=1S/C53H62N6O2.4HI/c1-54-48-26-11-13-28-50(48)60-52(54)30-15-20-42-32-36-56(46-24-9-7-22-44(42)46)34-17-38-58(3,4)40-19-41-59(5,6)39-18-35-57-37-33-43(45-23-8-10-25-47(45)57)21-16-31-53-55(2)49-27-12-14-29-51(49)61-53;;;;/h7-16,20-33,36-37H,17-19,34-35,38-41H2,1-6H3;4*1H/q+4;;;;/p-4.

What are the key properties of 3-[dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium tetraiodide?

3-[dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium tetraiodide has a molecular weight of 1322.73 g/mol, XLogP of -2.63, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium tetraiodide is sourced from PubChem (CID 102602100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).