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]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium

C34H50N5OS+3 — CID 46916357

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]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium
SMILESCOc1ccc2c(/C=C3/Sc4cccc5c4N3CCC5)cc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)[n+](C)c2c1
InChIInChI=1S/C34H50N5OS/c1-35-30-25-28(40-8)16-17-29(30)27(24-33-37-20-10-14-26-13-9-15-31(41-33)34(26)37)23-32(35)36(18-11-21-38(2,3)4)19-12-22-39(5,6)7/h9,13,15-17,23-25H,10-12,14,18-22H2,1-8H3/q+3
InChIKeyABERCVJBQVEPAM-UHFFFAOYSA-N
MW576.88 g/mol
LogP5.53
Rot. Bonds11

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]-[3-(trimethylazaniumyl)propyl]amino]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]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium (PubChem CID 46916357) has the molecular formula C34H50N5OS+3 and a molecular weight of 576.88 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]-[3-(trimethylazaniumyl)propyl]amino]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]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium
PubChem CID46916357
Molecular FormulaC34H50N5OS+3
Molecular Weight576.88 g/mol
Exact Mass576.37
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]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium
SMILESCOc1ccc2c(/C=C3/Sc4cccc5c4N3CCC5)cc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)[n+](C)c2c1
InChIInChI=1S/C34H50N5OS/c1-35-30-25-28(40-8)16-17-29(30)27(24-33-37-20-10-14-26-13-9-15-31(41-33)34(26)37)23-32(35)36(18-11-21-38(2,3)4)19-12-22-39(5,6)7/h9,13,15-17,23-25H,10-12,14,18-22H2,1-8H3/q+3
InChIKeyABERCVJBQVEPAM-UHFFFAOYSA-N
XLogP5.53
TPSA19.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.88
LogP ≤ 55.53
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]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

(2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155530104
2-(4-Benzylpiperazin-1-yl)-7-methoxy-4-methylquinoline
CID 3534758
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
7-methoxy-N,4-dimethyl-N-(1-methylpiperidin-4-yl)quinolin-2-amine
CID 3881981
1-(4-Fluoro-3-methylbenzenesulfonyl)-7-methoxy-1H,2H,3H-pyrrolo[2,3-B]quinoline
CID 20996455
(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
3-Ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
CID 75117132
4-(4-Methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine
CID 139235865

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]-[3-(trimethylazaniumyl)propyl]amino]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]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium (CID 46916357) 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]-[3-(trimethylazaniumyl)propyl]amino]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]-[3-(trimethylazaniumyl)propyl]amino]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]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium is COc1ccc2c(/C=C3/Sc4cccc5c4N3CCC5)cc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)[n+](C)c2c1.
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]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium?
The InChIKey is ABERCVJBQVEPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N5OS/c1-35-30-25-28(40-8)16-17-29(30)27(24-33-37-20-10-14-26-13-9-15-31(41-33)34(26)37)23-32(35)36(18-11-21-38(2,3)4)19-12-22-39(5,6)7/h9,13,15-17,23-25H,10-12,14,18-22H2,1-8H3/q+3.
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]-[3-(trimethylazaniumyl)propyl]amino]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]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium has a molecular weight of 576.88 g/mol, XLogP of 5.53, 11 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]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 46916357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).