[7-dimethylazaniumylidene-1,9-bis[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium

C53H58N6O2+4 — CID 6444585

IUPAC[7-dimethylazaniumylidene-1,9-bis[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium
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
InChIInChI=1S/C53H58N6O2/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/q+4
InChIKeyZLOWWSOJELERQH-UHFFFAOYSA-N
MW811.09 g/mol
LogP9.41
Rot. Bonds14

About [7-dimethylazaniumylidene-1,9-bis[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium

[7-dimethylazaniumylidene-1,9-bis[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium (PubChem CID 6444585) has the molecular formula C53H58N6O2+4 and a molecular weight of 811.09 g/mol. Its IUPAC name is [7-dimethylazaniumylidene-1,9-bis[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[7-dimethylazaniumylidene-1,9-bis[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium
PubChem CID6444585
Molecular FormulaC53H58N6O2+4
Molecular Weight811.09 g/mol
Exact Mass810.46
IUPAC Name[7-dimethylazaniumylidene-1,9-bis[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium
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
InChIInChI=1S/C53H58N6O2/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/q+4
InChIKeyZLOWWSOJELERQH-UHFFFAOYSA-N
XLogP9.41
TPSA38.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.09
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-dimethylazaniumylidene-1,9-bis[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium?
The IUPAC name of [7-dimethylazaniumylidene-1,9-bis[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium (CID 6444585) is [7-dimethylazaniumylidene-1,9-bis[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium.
What is the SMILES notation for [7-dimethylazaniumylidene-1,9-bis[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium?
The canonical SMILES for [7-dimethylazaniumylidene-1,9-bis[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium 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.
What is the InChIKey of [7-dimethylazaniumylidene-1,9-bis[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium?
The InChIKey is ZLOWWSOJELERQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58N6O2/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/q+4.
What are the key properties of [7-dimethylazaniumylidene-1,9-bis[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium?
[7-dimethylazaniumylidene-1,9-bis[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium has a molecular weight of 811.09 g/mol, XLogP of 9.41, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-dimethylazaniumylidene-1,9-bis[4-[(E,3E)-3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium is sourced from PubChem (CID 6444585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).