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

C41H48N4O2S+2 — CID 77106106

IUPAC3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium
SMILESCCCN(CCC[N+](C)(C)Cc1cccc(OC)c1)c1cc(/C=C2\Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1
InChIInChI=1S/C41H48N4O2S/c1-7-23-43(24-14-25-45(3,4)30-31-15-13-18-34(26-31)46-5)40-27-32(28-41-42(2)37-19-11-12-20-39(37)48-41)36-22-21-35(47-6)29-38(36)44(40)33-16-9-8-10-17-33/h8-13,15-22,26-29H,7,14,23-25,30H2,1-6H3/q+2
InChIKeyVLMAFULNHSSPTF-UHFFFAOYSA-N
MW660.93 g/mol
LogP8.56
Rot. Bonds13

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

3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium (PubChem CID 77106106) has the molecular formula C41H48N4O2S+2 and a molecular weight of 660.93 g/mol. Its IUPAC name is 3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium.

Molecular Properties

Compound Name3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium
PubChem CID77106106
Molecular FormulaC41H48N4O2S+2
Molecular Weight660.93 g/mol
Exact Mass660.35
IUPAC Name3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium
SMILESCCCN(CCC[N+](C)(C)Cc1cccc(OC)c1)c1cc(/C=C2\Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1
InChIInChI=1S/C41H48N4O2S/c1-7-23-43(24-14-25-45(3,4)30-31-15-13-18-34(26-31)46-5)40-27-32(28-41-42(2)37-19-11-12-20-39(37)48-41)36-22-21-35(47-6)29-38(36)44(40)33-16-9-8-10-17-33/h8-13,15-22,26-29H,7,14,23-25,30H2,1-6H3/q+2
InChIKeyVLMAFULNHSSPTF-UHFFFAOYSA-N
XLogP8.56
TPSA28.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.93
LogP ≤ 58.56
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'}

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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-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium?
The IUPAC name of 3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium (CID 77106106) is 3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium.
What is the SMILES notation for 3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium?
The canonical SMILES for 3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium is CCCN(CCC[N+](C)(C)Cc1cccc(OC)c1)c1cc(/C=C2\Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1.
What is the InChIKey of 3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium?
The InChIKey is VLMAFULNHSSPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N4O2S/c1-7-23-43(24-14-25-45(3,4)30-31-15-13-18-34(26-31)46-5)40-27-32(28-41-42(2)37-19-11-12-20-39(37)48-41)36-22-21-35(47-6)29-38(36)44(40)33-16-9-8-10-17-33/h8-13,15-22,26-29H,7,14,23-25,30H2,1-6H3/q+2.
What are the key properties of 3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium?
3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium has a molecular weight of 660.93 g/mol, XLogP of 8.56, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium is sourced from PubChem (CID 77106106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).