2-[ethyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium

C33H40N4O2S+2 — CID 77106923

IUPAC2-[ethyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium
SMILESCCN(CC[N+](C)(C)CCO)c1cc(/C=C2\Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1
InChIInChI=1S/C33H40N4O2S/c1-6-35(18-19-37(3,4)20-21-38)32-22-25(23-33-34(2)29-14-10-11-15-31(29)40-33)28-17-16-27(39-5)24-30(28)36(32)26-12-8-7-9-13-26/h7-17,22-24,38H,6,18-21H2,1-5H3/q+2
InChIKeyBEOBFNJCODCENT-UHFFFAOYSA-N
MW556.78 g/mol
LogP5.56
Rot. Bonds10

About 2-[ethyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium

2-[ethyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium (PubChem CID 77106923) has the molecular formula C33H40N4O2S+2 and a molecular weight of 556.78 g/mol. Its IUPAC name is 2-[ethyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

Compound Name2-[ethyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium
PubChem CID77106923
Molecular FormulaC33H40N4O2S+2
Molecular Weight556.78 g/mol
Exact Mass556.29
IUPAC Name2-[ethyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium
SMILESCCN(CC[N+](C)(C)CCO)c1cc(/C=C2\Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1
InChIInChI=1S/C33H40N4O2S/c1-6-35(18-19-37(3,4)20-21-38)32-22-25(23-33-34(2)29-14-10-11-15-31(29)40-33)28-17-16-27(39-5)24-30(28)36(32)26-12-8-7-9-13-26/h7-17,22-24,38H,6,18-21H2,1-5H3/q+2
InChIKeyBEOBFNJCODCENT-UHFFFAOYSA-N
XLogP5.56
TPSA39.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.78
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[ethyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium with MolForge

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Related Compounds

4-(4-Methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine
CID 139235865
1-(4-Methoxyphenyl)-3a-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
CID 139235869
1-(Benzenesulfonyl)-7-methoxy-1H,2H,3H-pyrrolo[2,3-B]quinoline
CID 20996447
4-[6,7-dimethoxy-1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl-trimethylazanium
CID 24991008
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
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
N'-[1-benzyl-4-[[6-(2,6-dimethoxyphenyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-7-methoxyquinolin-1-ium-2-yl]-N,N-dimethyl-N'-propylpropane-1,3-diamine
CID 57883375
N'-[1-benzyl-4-[[6-(2,6-dimethoxyphenyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 57883388
N'-[4-[[6-(2,6-dimethoxyphenyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-1-methylquinolin-1-ium-2-yl]-N,N-dimethyl-N'-propylpropane-1,3-diamine
CID 57883393
(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole
CID 58301321
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
Trimethyl-[3-[2-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl]azanium
CID 58675711

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium?
The IUPAC name of 2-[ethyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium (CID 77106923) is 2-[ethyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium.
What is the SMILES notation for 2-[ethyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium?
The canonical SMILES for 2-[ethyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium is CCN(CC[N+](C)(C)CCO)c1cc(/C=C2\Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1.
What is the InChIKey of 2-[ethyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium?
The InChIKey is BEOBFNJCODCENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O2S/c1-6-35(18-19-37(3,4)20-21-38)32-22-25(23-33-34(2)29-14-10-11-15-31(29)40-33)28-17-16-27(39-5)24-30(28)36(32)26-12-8-7-9-13-26/h7-17,22-24,38H,6,18-21H2,1-5H3/q+2.
What are the key properties of 2-[ethyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium?
2-[ethyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 556.78 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 77106923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).