3-[[7-methoxy-1-phenyl-4-[(Z)-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

C36H44N4OS+2 — CID 59482927

IUPAC3-[[7-methoxy-1-phenyl-4-[(Z)-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+]1-c1ccccc1
InChIInChI=1S/C36H44N4OS/c1-6-20-37(21-12-23-40(2,3)4)34-24-28(25-35-38-22-11-14-27-13-10-17-33(42-35)36(27)38)31-19-18-30(41-5)26-32(31)39(34)29-15-8-7-9-16-29/h7-10,13,15-19,24-26H,6,11-12,14,20-23H2,1-5H3/q+2
InChIKeyGCNQGLZUPUIFII-UHFFFAOYSA-N
MW580.84 g/mol
LogP7.29
Rot. Bonds10

About 3-[[7-methoxy-1-phenyl-4-[(Z)-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-phenyl-4-[(Z)-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 59482927) has the molecular formula C36H44N4OS+2 and a molecular weight of 580.84 g/mol. Its IUPAC name is 3-[[7-methoxy-1-phenyl-4-[(Z)-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-phenyl-4-[(Z)-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 CID59482927
Molecular FormulaC36H44N4OS+2
Molecular Weight580.84 g/mol
Exact Mass580.32
IUPAC Name3-[[7-methoxy-1-phenyl-4-[(Z)-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+]1-c1ccccc1
InChIInChI=1S/C36H44N4OS/c1-6-20-37(21-12-23-40(2,3)4)34-24-28(25-35-38-22-11-14-27-13-10-17-33(42-35)36(27)38)31-19-18-30(41-5)26-32(31)39(34)29-15-8-7-9-16-29/h7-10,13,15-19,24-26H,6,11-12,14,20-23H2,1-5H3/q+2
InChIKeyGCNQGLZUPUIFII-UHFFFAOYSA-N
XLogP7.29
TPSA19.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.84
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-[[7-methoxy-1-phenyl-4-[(Z)-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-phenyl-4-[(Z)-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 59482927) is 3-[[7-methoxy-1-phenyl-4-[(Z)-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-phenyl-4-[(Z)-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-phenyl-4-[(Z)-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+]1-c1ccccc1.
What is the InChIKey of 3-[[7-methoxy-1-phenyl-4-[(Z)-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 GCNQGLZUPUIFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4OS/c1-6-20-37(21-12-23-40(2,3)4)34-24-28(25-35-38-22-11-14-27-13-10-17-33(42-35)36(27)38)31-19-18-30(41-5)26-32(31)39(34)29-15-8-7-9-16-29/h7-10,13,15-19,24-26H,6,11-12,14,20-23H2,1-5H3/q+2.
What are the key properties of 3-[[7-methoxy-1-phenyl-4-[(Z)-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-phenyl-4-[(Z)-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 580.84 g/mol, XLogP of 7.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-methoxy-1-phenyl-4-[(Z)-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 59482927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).