[5-dimethylazaniumylidene-7-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-1-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl]heptylidene]-dimethylazanium tetraiodide

C53H58I4N6O2 — CID 6444584

IUPAC[5-dimethylazaniumylidene-7-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-1-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl]heptylidene]-dimethylazanium tetraiodide
SMILESCN1/C(=C/C=C/c2cc[n+](CCC(CCCC(CC[n+]3ccc(/C=C/C=C4/Oc5ccccc5N4C)c4ccccc43)=[N+](C)C)=[N+](C)C)c3ccccc23)Oc2ccccc21.[I-].[I-].[I-].[I-]
InChIInChI=1S/C53H58N6O2.4HI/c1-54(2)42(34-38-58-36-32-40(44-22-7-9-24-46(44)58)18-15-30-52-56(5)48-26-11-13-28-50(48)60-52)20-17-21-43(55(3)4)35-39-59-37-33-41(45-23-8-10-25-47(45)59)19-16-31-53-57(6)49-27-12-14-29-51(49)61-53;;;;/h7-16,18-19,22-33,36-37H,17,20-21,34-35,38-39H2,1-6H3;4*1H/q+4;;;;/p-4
InChIKeyJSBNEYNPYQFYNM-UHFFFAOYSA-J
MW1318.70 g/mol
LogP-2.57
Rot. Bonds14

About [5-dimethylazaniumylidene-7-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-1-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl]heptylidene]-dimethylazanium tetraiodide

[5-dimethylazaniumylidene-7-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-1-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl]heptylidene]-dimethylazanium tetraiodide (PubChem CID 6444584) has the molecular formula C53H58I4N6O2 and a molecular weight of 1318.70 g/mol. Its IUPAC name is [5-dimethylazaniumylidene-7-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-1-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl]heptylidene]-dimethylazanium tetraiodide.

Molecular Properties

Compound Name[5-dimethylazaniumylidene-7-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-1-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl]heptylidene]-dimethylazanium tetraiodide
PubChem CID6444584
Molecular FormulaC53H58I4N6O2
Molecular Weight1318.70 g/mol
Exact Mass1318.08
IUPAC Name[5-dimethylazaniumylidene-7-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-1-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl]heptylidene]-dimethylazanium tetraiodide
SMILESCN1/C(=C/C=C/c2cc[n+](CCC(CCCC(CC[n+]3ccc(/C=C/C=C4/Oc5ccccc5N4C)c4ccccc43)=[N+](C)C)=[N+](C)C)c3ccccc23)Oc2ccccc21.[I-].[I-].[I-].[I-]
InChIInChI=1S/C53H58N6O2.4HI/c1-54(2)42(34-38-58-36-32-40(44-22-7-9-24-46(44)58)18-15-30-52-56(5)48-26-11-13-28-50(48)60-52)20-17-21-43(55(3)4)35-39-59-37-33-41(45-23-8-10-25-47(45)59)19-16-31-53-57(6)49-27-12-14-29-51(49)61-53;;;;/h7-16,18-19,22-33,36-37H,17,20-21,34-35,38-39H2,1-6H3;4*1H/q+4;;;;/p-4
InChIKeyJSBNEYNPYQFYNM-UHFFFAOYSA-J
XLogP-2.57
TPSA38.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001318.70
LogP ≤ 5-2.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-dimethylazaniumylidene-7-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-1-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl]heptylidene]-dimethylazanium tetraiodide?
The IUPAC name of [5-dimethylazaniumylidene-7-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-1-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl]heptylidene]-dimethylazanium tetraiodide (CID 6444584) is [5-dimethylazaniumylidene-7-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-1-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl]heptylidene]-dimethylazanium tetraiodide.
What is the SMILES notation for [5-dimethylazaniumylidene-7-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-1-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl]heptylidene]-dimethylazanium tetraiodide?
The canonical SMILES for [5-dimethylazaniumylidene-7-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-1-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl]heptylidene]-dimethylazanium tetraiodide is CN1/C(=C/C=C/c2cc[n+](CCC(CCCC(CC[n+]3ccc(/C=C/C=C4/Oc5ccccc5N4C)c4ccccc43)=[N+](C)C)=[N+](C)C)c3ccccc23)Oc2ccccc21.[I-].[I-].[I-].[I-].
What is the InChIKey of [5-dimethylazaniumylidene-7-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-1-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl]heptylidene]-dimethylazanium tetraiodide?
The InChIKey is JSBNEYNPYQFYNM-UHFFFAOYSA-J. The full InChI is InChI=1S/C53H58N6O2.4HI/c1-54(2)42(34-38-58-36-32-40(44-22-7-9-24-46(44)58)18-15-30-52-56(5)48-26-11-13-28-50(48)60-52)20-17-21-43(55(3)4)35-39-59-37-33-41(45-23-8-10-25-47(45)59)19-16-31-53-57(6)49-27-12-14-29-51(49)61-53;;;;/h7-16,18-19,22-33,36-37H,17,20-21,34-35,38-39H2,1-6H3;4*1H/q+4;;;;/p-4.
What are the key properties of [5-dimethylazaniumylidene-7-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-1-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl]heptylidene]-dimethylazanium tetraiodide?
[5-dimethylazaniumylidene-7-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-1-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl]heptylidene]-dimethylazanium tetraiodide has a molecular weight of 1318.70 g/mol, XLogP of -2.57, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-dimethylazaniumylidene-7-[4-[(E,3Z)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-1-[2-[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl]heptylidene]-dimethylazanium tetraiodide is sourced from PubChem (CID 6444584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).