[8-dimethylazaniumylidene-1,11-bis[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]undecan-4-ylidene]-dimethylazanium tetraiodide

C55H62I4N6S2 — CID 25229591

IUPAC[8-dimethylazaniumylidene-1,11-bis[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]undecan-4-ylidene]-dimethylazanium tetraiodide
SMILESCN1/C(=C/C=C/c2cc[n+](CCCC(CCCC(CCC[n+]3ccc(/C=C/C=C4\Sc5ccccc5N4C)c4ccccc43)=[N+](C)C)=[N+](C)C)c3ccccc23)Sc2ccccc21.[I-].[I-].[I-].[I-]
InChIInChI=1S/C55H62N6S2.4HI/c1-56(2)44(24-18-38-60-40-36-42(46-26-7-9-28-48(46)60)20-15-34-54-58(5)50-30-11-13-32-52(50)62-54)22-17-23-45(57(3)4)25-19-39-61-41-37-43(47-27-8-10-29-49(47)61)21-16-35-55-59(6)51-31-12-14-33-53(51)63-55;;;;/h7-16,20-21,26-37,40-41H,17-19,22-25,38-39H2,1-6H3;4*1H/q+4;;;;/p-4
InChIKeyZHCARZIOVPWZCF-UHFFFAOYSA-J
MW1378.89 g/mol
LogP-0.37
Rot. Bonds16

About [8-dimethylazaniumylidene-1,11-bis[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]undecan-4-ylidene]-dimethylazanium tetraiodide

[8-dimethylazaniumylidene-1,11-bis[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]undecan-4-ylidene]-dimethylazanium tetraiodide (PubChem CID 25229591) has the molecular formula C55H62I4N6S2 and a molecular weight of 1378.89 g/mol. Its IUPAC name is [8-dimethylazaniumylidene-1,11-bis[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]undecan-4-ylidene]-dimethylazanium tetraiodide.

Molecular Properties

Compound Name[8-dimethylazaniumylidene-1,11-bis[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]undecan-4-ylidene]-dimethylazanium tetraiodide
PubChem CID25229591
Molecular FormulaC55H62I4N6S2
Molecular Weight1378.89 g/mol
Exact Mass1378.07
IUPAC Name[8-dimethylazaniumylidene-1,11-bis[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]undecan-4-ylidene]-dimethylazanium tetraiodide
SMILESCN1/C(=C/C=C/c2cc[n+](CCCC(CCCC(CCC[n+]3ccc(/C=C/C=C4\Sc5ccccc5N4C)c4ccccc43)=[N+](C)C)=[N+](C)C)c3ccccc23)Sc2ccccc21.[I-].[I-].[I-].[I-]
InChIInChI=1S/C55H62N6S2.4HI/c1-56(2)44(24-18-38-60-40-36-42(46-26-7-9-28-48(46)60)20-15-34-54-58(5)50-30-11-13-32-52(50)62-54)22-17-23-45(57(3)4)25-19-39-61-41-37-43(47-27-8-10-29-49(47)61)21-16-35-55-59(6)51-31-12-14-33-53(51)63-55;;;;/h7-16,20-21,26-37,40-41H,17-19,22-25,38-39H2,1-6H3;4*1H/q+4;;;;/p-4
InChIKeyZHCARZIOVPWZCF-UHFFFAOYSA-J
XLogP-0.37
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001378.89
LogP ≤ 5-0.37
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 [8-dimethylazaniumylidene-1,11-bis[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]undecan-4-ylidene]-dimethylazanium tetraiodide?
The IUPAC name of [8-dimethylazaniumylidene-1,11-bis[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]undecan-4-ylidene]-dimethylazanium tetraiodide (CID 25229591) is [8-dimethylazaniumylidene-1,11-bis[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]undecan-4-ylidene]-dimethylazanium tetraiodide.
What is the SMILES notation for [8-dimethylazaniumylidene-1,11-bis[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]undecan-4-ylidene]-dimethylazanium tetraiodide?
The canonical SMILES for [8-dimethylazaniumylidene-1,11-bis[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]undecan-4-ylidene]-dimethylazanium tetraiodide is CN1/C(=C/C=C/c2cc[n+](CCCC(CCCC(CCC[n+]3ccc(/C=C/C=C4\Sc5ccccc5N4C)c4ccccc43)=[N+](C)C)=[N+](C)C)c3ccccc23)Sc2ccccc21.[I-].[I-].[I-].[I-].
What is the InChIKey of [8-dimethylazaniumylidene-1,11-bis[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]undecan-4-ylidene]-dimethylazanium tetraiodide?
The InChIKey is ZHCARZIOVPWZCF-UHFFFAOYSA-J. The full InChI is InChI=1S/C55H62N6S2.4HI/c1-56(2)44(24-18-38-60-40-36-42(46-26-7-9-28-48(46)60)20-15-34-54-58(5)50-30-11-13-32-52(50)62-54)22-17-23-45(57(3)4)25-19-39-61-41-37-43(47-27-8-10-29-49(47)61)21-16-35-55-59(6)51-31-12-14-33-53(51)63-55;;;;/h7-16,20-21,26-37,40-41H,17-19,22-25,38-39H2,1-6H3;4*1H/q+4;;;;/p-4.
What are the key properties of [8-dimethylazaniumylidene-1,11-bis[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]undecan-4-ylidene]-dimethylazanium tetraiodide?
[8-dimethylazaniumylidene-1,11-bis[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]undecan-4-ylidene]-dimethylazanium tetraiodide has a molecular weight of 1378.89 g/mol, XLogP of -0.37, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-dimethylazaniumylidene-1,11-bis[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]undecan-4-ylidene]-dimethylazanium tetraiodide is sourced from PubChem (CID 25229591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).