3-[1-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-2-(trimethylazaniumyl)azetidin-1-ium-1-yl]propyl-trimethylazanium

C37H49N5OS+4 — CID 58675661

IUPAC3-[1-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-2-(trimethylazaniumyl)azetidin-1-ium-1-yl]propyl-trimethylazanium
SMILESCOc1ccc2c(C=C3Sc4ccccc4N3C)cc([N+]3(CCC[N+](C)(C)C)CCC3[N+](C)(C)C)[n+](-c3ccccc3)c2c1
InChIInChI=1S/C37H49N5OS/c1-38-32-17-12-13-18-34(32)44-36(38)26-28-25-35(42(23-14-22-40(2,3)4)24-21-37(42)41(5,6)7)39(29-15-10-9-11-16-29)33-27-30(43-8)19-20-31(28)33/h9-13,15-20,25-27,37H,14,21-24H2,1-8H3/q+4
InChIKeyLGGFPSCSRHBUQQ-UHFFFAOYSA-N
MW611.90 g/mol
LogP6.51
Rot. Bonds9

About 3-[1-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-2-(trimethylazaniumyl)azetidin-1-ium-1-yl]propyl-trimethylazanium

3-[1-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-2-(trimethylazaniumyl)azetidin-1-ium-1-yl]propyl-trimethylazanium (PubChem CID 58675661) has the molecular formula C37H49N5OS+4 and a molecular weight of 611.90 g/mol. Its IUPAC name is 3-[1-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-2-(trimethylazaniumyl)azetidin-1-ium-1-yl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[1-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-2-(trimethylazaniumyl)azetidin-1-ium-1-yl]propyl-trimethylazanium
PubChem CID58675661
Molecular FormulaC37H49N5OS+4
Molecular Weight611.90 g/mol
Exact Mass611.36
IUPAC Name3-[1-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-2-(trimethylazaniumyl)azetidin-1-ium-1-yl]propyl-trimethylazanium
SMILESCOc1ccc2c(C=C3Sc4ccccc4N3C)cc([N+]3(CCC[N+](C)(C)C)CCC3[N+](C)(C)C)[n+](-c3ccccc3)c2c1
InChIInChI=1S/C37H49N5OS/c1-38-32-17-12-13-18-34(32)44-36(38)26-28-25-35(42(23-14-22-40(2,3)4)24-21-37(42)41(5,6)7)39(29-15-10-9-11-16-29)33-27-30(43-8)19-20-31(28)33/h9-13,15-20,25-27,37H,14,21-24H2,1-8H3/q+4
InChIKeyLGGFPSCSRHBUQQ-UHFFFAOYSA-N
XLogP6.51
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.90
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-2-(trimethylazaniumyl)azetidin-1-ium-1-yl]propyl-trimethylazanium with MolForge

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Related Compounds

(1S,3S)-N1-(7-methoxy-4-methylquinolin-2-yl)-N3-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
CID 44442095
(2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155530104
3-Ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
CID 54587947
(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
CID 22310320
(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
4-(4-Methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine
CID 139235865
2-[1-(6,7-Dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole
CID 66991886
(2E)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole
CID 87227741
(2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole
CID 155530105
(2Z)-2-[(7-methoxy-1-propylquinolin-1-ium-2-yl)methylidene]-6-methyl-3-propyl-1,3-benzothiazole
CID 5768595
1-(Benzenesulfonyl)-7-methoxy-1H,2H,3H-pyrrolo[2,3-B]quinoline
CID 20996447

Frequently Asked Questions

What is the IUPAC name of 3-[1-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-2-(trimethylazaniumyl)azetidin-1-ium-1-yl]propyl-trimethylazanium?
The IUPAC name of 3-[1-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-2-(trimethylazaniumyl)azetidin-1-ium-1-yl]propyl-trimethylazanium (CID 58675661) is 3-[1-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-2-(trimethylazaniumyl)azetidin-1-ium-1-yl]propyl-trimethylazanium.
What is the SMILES notation for 3-[1-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-2-(trimethylazaniumyl)azetidin-1-ium-1-yl]propyl-trimethylazanium?
The canonical SMILES for 3-[1-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-2-(trimethylazaniumyl)azetidin-1-ium-1-yl]propyl-trimethylazanium is COc1ccc2c(C=C3Sc4ccccc4N3C)cc([N+]3(CCC[N+](C)(C)C)CCC3[N+](C)(C)C)[n+](-c3ccccc3)c2c1.
What is the InChIKey of 3-[1-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-2-(trimethylazaniumyl)azetidin-1-ium-1-yl]propyl-trimethylazanium?
The InChIKey is LGGFPSCSRHBUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5OS/c1-38-32-17-12-13-18-34(32)44-36(38)26-28-25-35(42(23-14-22-40(2,3)4)24-21-37(42)41(5,6)7)39(29-15-10-9-11-16-29)33-27-30(43-8)19-20-31(28)33/h9-13,15-20,25-27,37H,14,21-24H2,1-8H3/q+4.
What are the key properties of 3-[1-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-2-(trimethylazaniumyl)azetidin-1-ium-1-yl]propyl-trimethylazanium?
3-[1-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-2-(trimethylazaniumyl)azetidin-1-ium-1-yl]propyl-trimethylazanium has a molecular weight of 611.90 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-2-(trimethylazaniumyl)azetidin-1-ium-1-yl]propyl-trimethylazanium is sourced from PubChem (CID 58675661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).