3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium

C42H50N4O2S+2 — CID 77105898

IUPAC3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium
SMILESCCCCN(CCC[N+](C)(C)Cc1cccc(OC)c1)c1cc(/C=C2\Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1
InChIInChI=1S/C42H50N4O2S/c1-7-8-24-44(25-15-26-46(3,4)31-32-16-14-19-35(27-32)47-5)41-28-33(29-42-43(2)38-20-12-13-21-40(38)49-42)37-23-22-36(48-6)30-39(37)45(41)34-17-10-9-11-18-34/h9-14,16-23,27-30H,7-8,15,24-26,31H2,1-6H3/q+2
InChIKeyVGHJWPZOARHPFD-UHFFFAOYSA-N
MW674.96 g/mol
LogP8.95
Rot. Bonds14

About 3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium

3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium (PubChem CID 77105898) has the molecular formula C42H50N4O2S+2 and a molecular weight of 674.96 g/mol. Its IUPAC name is 3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium.

Molecular Properties

Compound Name3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium
PubChem CID77105898
Molecular FormulaC42H50N4O2S+2
Molecular Weight674.96 g/mol
Exact Mass674.36
IUPAC Name3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium
SMILESCCCCN(CCC[N+](C)(C)Cc1cccc(OC)c1)c1cc(/C=C2\Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1
InChIInChI=1S/C42H50N4O2S/c1-7-8-24-44(25-15-26-46(3,4)31-32-16-14-19-35(27-32)47-5)41-28-33(29-42-43(2)38-20-12-13-21-40(38)49-42)37-23-22-36(48-6)30-39(37)45(41)34-17-10-9-11-18-34/h9-14,16-23,27-30H,7-8,15,24-26,31H2,1-6H3/q+2
InChIKeyVGHJWPZOARHPFD-UHFFFAOYSA-N
XLogP8.95
TPSA28.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.96
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium with MolForge

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Related Compounds

(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
CID 45488821
3-Ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
CID 54587949
(2Z)-5-fluoro-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole
CID 24990663
(2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole
CID 24991004
2-[(6,7-Dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole
CID 66830823
5-Fluoro-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole
CID 66830828
(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole
CID 5447488
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
CID 126476218
(2Z)-3-butyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
CID 126476251
2,3-dimethoxy-6-(4-methylphenyl)sulfonyl-5H-indolo[1,2-a]quinazoline
CID 102221967
4-(4-Methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine
CID 139235865
1-(4-Methoxyphenyl)-3a-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
CID 139235869

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium?
The IUPAC name of 3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium (CID 77105898) is 3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium.
What is the SMILES notation for 3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium?
The canonical SMILES for 3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium is CCCCN(CCC[N+](C)(C)Cc1cccc(OC)c1)c1cc(/C=C2\Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1.
What is the InChIKey of 3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium?
The InChIKey is VGHJWPZOARHPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N4O2S/c1-7-8-24-44(25-15-26-46(3,4)31-32-16-14-19-35(27-32)47-5)41-28-33(29-42-43(2)38-20-12-13-21-40(38)49-42)37-23-22-36(48-6)30-39(37)45(41)34-17-10-9-11-18-34/h9-14,16-23,27-30H,7-8,15,24-26,31H2,1-6H3/q+2.
What are the key properties of 3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium?
3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium has a molecular weight of 674.96 g/mol, XLogP of 8.95, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium is sourced from PubChem (CID 77105898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).