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

C34H42N4OS+2 — CID 58675714

IUPAC3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium
SMILESCCCN(CCC[N+](C)(C)C)c1cc(C=C2Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1
InChIInChI=1S/C34H42N4OS/c1-7-20-36(21-13-22-38(3,4)5)33-23-26(24-34-35(2)30-16-11-12-17-32(30)40-34)29-19-18-28(39-6)25-31(29)37(33)27-14-9-8-10-15-27/h8-12,14-19,23-25H,7,13,20-22H2,1-6H3/q+2
InChIKeyWOJITGVDHGUBEO-UHFFFAOYSA-N
MW554.80 g/mol
LogP6.98
Rot. Bonds10

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

3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium (PubChem CID 58675714) has the molecular formula C34H42N4OS+2 and a molecular weight of 554.80 g/mol. Its IUPAC name is 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium
PubChem CID58675714
Molecular FormulaC34H42N4OS+2
Molecular Weight554.80 g/mol
Exact Mass554.31
IUPAC Name3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium
SMILESCCCN(CCC[N+](C)(C)C)c1cc(C=C2Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1
InChIInChI=1S/C34H42N4OS/c1-7-20-36(21-13-22-38(3,4)5)33-23-26(24-34-35(2)30-16-11-12-17-32(30)40-34)29-19-18-28(39-6)25-31(29)37(33)27-14-9-8-10-15-27/h8-12,14-19,23-25H,7,13,20-22H2,1-6H3/q+2
InChIKeyWOJITGVDHGUBEO-UHFFFAOYSA-N
XLogP6.98
TPSA19.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.80
LogP ≤ 56.98
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium?
The IUPAC name of 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium (CID 58675714) is 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium?
The canonical SMILES for 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium is CCCN(CCC[N+](C)(C)C)c1cc(C=C2Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1.
What is the InChIKey of 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium?
The InChIKey is WOJITGVDHGUBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4OS/c1-7-20-36(21-13-22-38(3,4)5)33-23-26(24-34-35(2)30-16-11-12-17-32(30)40-34)29-19-18-28(39-6)25-31(29)37(33)27-14-9-8-10-15-27/h8-12,14-19,23-25H,7,13,20-22H2,1-6H3/q+2.
What are the key properties of 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium?
3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium has a molecular weight of 554.80 g/mol, XLogP of 6.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium is sourced from PubChem (CID 58675714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).