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

C40H46N4O2S+2 — CID 77106517

IUPAC3-[ethyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium
SMILESCCN(CCC[N+](C)(C)Cc1cccc(OC)c1)c1cc(/C=C2\Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1
InChIInChI=1S/C40H46N4O2S/c1-7-42(23-14-24-44(3,4)29-30-15-13-18-33(25-30)45-5)39-26-31(27-40-41(2)36-19-11-12-20-38(36)47-40)35-22-21-34(46-6)28-37(35)43(39)32-16-9-8-10-17-32/h8-13,15-22,25-28H,7,14,23-24,29H2,1-6H3/q+2
InChIKeySXPBQPBJXDRVFB-UHFFFAOYSA-N
MW646.90 g/mol
LogP8.17
Rot. Bonds12

About 3-[ethyl-[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-[ethyl-[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 77106517) has the molecular formula C40H46N4O2S+2 and a molecular weight of 646.90 g/mol. Its IUPAC name is 3-[ethyl-[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-[ethyl-[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 CID77106517
Molecular FormulaC40H46N4O2S+2
Molecular Weight646.90 g/mol
Exact Mass646.33
IUPAC Name3-[ethyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium
SMILESCCN(CCC[N+](C)(C)Cc1cccc(OC)c1)c1cc(/C=C2\Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1
InChIInChI=1S/C40H46N4O2S/c1-7-42(23-14-24-44(3,4)29-30-15-13-18-33(25-30)45-5)39-26-31(27-40-41(2)36-19-11-12-20-38(36)47-40)35-22-21-34(46-6)28-37(35)43(39)32-16-9-8-10-17-32/h8-13,15-22,25-28H,7,14,23-24,29H2,1-6H3/q+2
InChIKeySXPBQPBJXDRVFB-UHFFFAOYSA-N
XLogP8.17
TPSA28.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.90
LogP ≤ 58.17
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-[ethyl-[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-[ethyl-[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-[ethyl-[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 77106517) is 3-[ethyl-[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-[ethyl-[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-[ethyl-[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 CCN(CCC[N+](C)(C)Cc1cccc(OC)c1)c1cc(/C=C2\Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1.
What is the InChIKey of 3-[ethyl-[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 SXPBQPBJXDRVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O2S/c1-7-42(23-14-24-44(3,4)29-30-15-13-18-33(25-30)45-5)39-26-31(27-40-41(2)36-19-11-12-20-38(36)47-40)35-22-21-34(46-6)28-37(35)43(39)32-16-9-8-10-17-32/h8-13,15-22,25-28H,7,14,23-24,29H2,1-6H3/q+2.
What are the key properties of 3-[ethyl-[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-[ethyl-[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 646.90 g/mol, XLogP of 8.17, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[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 77106517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).