3-[[7-methoxy-1-methyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium

C31H42N4OS+2 — CID 46916358

IUPAC3-[[7-methoxy-1-methyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium
SMILESCCCN(CCC[N+](C)(C)C)c1cc(/C=C2/Sc3cccc4c3N2CCC4)c2ccc(OC)cc2[n+]1C
InChIInChI=1S/C31H42N4OS/c1-7-16-33(17-10-19-35(3,4)5)29-20-24(26-15-14-25(36-6)22-27(26)32(29)2)21-30-34-18-9-12-23-11-8-13-28(37-30)31(23)34/h8,11,13-15,20-22H,7,9-10,12,16-19H2,1-6H3/q+2
InChIKeyGCERGLPWQDEWPF-UHFFFAOYSA-N
MW518.77 g/mol
LogP5.84
Rot. Bonds9

About 3-[[7-methoxy-1-methyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium

3-[[7-methoxy-1-methyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium (PubChem CID 46916358) has the molecular formula C31H42N4OS+2 and a molecular weight of 518.77 g/mol. Its IUPAC name is 3-[[7-methoxy-1-methyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[7-methoxy-1-methyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium
PubChem CID46916358
Molecular FormulaC31H42N4OS+2
Molecular Weight518.77 g/mol
Exact Mass518.31
IUPAC Name3-[[7-methoxy-1-methyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium
SMILESCCCN(CCC[N+](C)(C)C)c1cc(/C=C2/Sc3cccc4c3N2CCC4)c2ccc(OC)cc2[n+]1C
InChIInChI=1S/C31H42N4OS/c1-7-16-33(17-10-19-35(3,4)5)29-20-24(26-15-14-25(36-6)22-27(26)32(29)2)21-30-34-18-9-12-23-11-8-13-28(37-30)31(23)34/h8,11,13-15,20-22H,7,9-10,12,16-19H2,1-6H3/q+2
InChIKeyGCERGLPWQDEWPF-UHFFFAOYSA-N
XLogP5.84
TPSA19.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.77
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[[7-methoxy-1-methyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium with MolForge

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Launch Full Analysis

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
2-[(1-Ethyl-6-methyl(2-quinolyl))methylene]-5-methoxy-3-methyl-3-hydrobenzothi azole
CID 5759837
(2Z)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
CID 5997019
2-(4-Benzylpiperazin-1-yl)-7-methoxy-4-methylquinoline
CID 3534758
6-ethyl-N-(3-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-amine
CID 166626523
2-[(1-Ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole
CID 3117476
3-Ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
CID 4046540
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 iodide
CID 45488352
(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
CID 22310320
N-benzyl-2-(6-methoxy-2-methylindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 127039990

Frequently Asked Questions

What is the IUPAC name of 3-[[7-methoxy-1-methyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium?
The IUPAC name of 3-[[7-methoxy-1-methyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium (CID 46916358) is 3-[[7-methoxy-1-methyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[7-methoxy-1-methyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium?
The canonical SMILES for 3-[[7-methoxy-1-methyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium is CCCN(CCC[N+](C)(C)C)c1cc(/C=C2/Sc3cccc4c3N2CCC4)c2ccc(OC)cc2[n+]1C.
What is the InChIKey of 3-[[7-methoxy-1-methyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium?
The InChIKey is GCERGLPWQDEWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4OS/c1-7-16-33(17-10-19-35(3,4)5)29-20-24(26-15-14-25(36-6)22-27(26)32(29)2)21-30-34-18-9-12-23-11-8-13-28(37-30)31(23)34/h8,11,13-15,20-22H,7,9-10,12,16-19H2,1-6H3/q+2.
What are the key properties of 3-[[7-methoxy-1-methyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium?
3-[[7-methoxy-1-methyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium has a molecular weight of 518.77 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-methoxy-1-methyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium is sourced from PubChem (CID 46916358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).