N,N-diethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-amine

C28H28N3S+ — CID 46912610

IUPACN,N-diethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-amine
SMILESCCN(CC)c1cc(/C=C2\Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1
InChIInChI=1S/C28H28N3S/c1-4-30(5-2)27-19-21(20-28-29(3)25-17-11-12-18-26(25)32-28)23-15-9-10-16-24(23)31(27)22-13-7-6-8-14-22/h6-20H,4-5H2,1-3H3/q+1
InChIKeyZFDVVSSSHDLRJA-UHFFFAOYSA-N
MW438.62 g/mol
LogP6.50
Rot. Bonds5

About N,N-diethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-amine

N,N-diethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-amine (PubChem CID 46912610) has the molecular formula C28H28N3S+ and a molecular weight of 438.62 g/mol. Its IUPAC name is N,N-diethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-amine.

Molecular Properties

Compound NameN,N-diethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-amine
PubChem CID46912610
Molecular FormulaC28H28N3S+
Molecular Weight438.62 g/mol
Exact Mass438.20
IUPAC NameN,N-diethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-amine
SMILESCCN(CC)c1cc(/C=C2\Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1
InChIInChI=1S/C28H28N3S/c1-4-30(5-2)27-19-21(20-28-29(3)25-17-11-12-18-26(25)32-28)23-15-9-10-16-24(23)31(27)22-13-7-6-8-14-22/h6-20H,4-5H2,1-3H3/q+1
InChIKeyZFDVVSSSHDLRJA-UHFFFAOYSA-N
XLogP6.50
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-diethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-amine with MolForge

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Related Compounds

ethyl-[3-[ethyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-dimethylazanium
CID 154597265
dimethyl-[3-[methyl-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium
CID 154623792
3-methyl-2-[[2-[9-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole
CID 72800315
(3-methoxyphenyl)methyl-dimethyl-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]azanium
CID 154597276
N'-butyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine
CID 154597262
2,3-dimethyl-5-[methyl-[3-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]amino]cyclohexa-2,5-diene-1,4-dione
CID 25206498
3-methyl-2-[[2-[7-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole dichloride
CID 160810934
3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium;yttrium
CID 157101601
N-ethyl-N-[[4-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]phenyl]methyl]ethanamine
CID 140668948
N-ethyl-N-[[4-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylquinolin-1-ium-2-yl]phenyl]methyl]ethanamine iodide
CID 140668947
2-[(2-ethyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole chloride
CID 66991750
(3-methoxyphenyl)methyl-dimethyl-[3-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]azanium
CID 154597277

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-amine?
The IUPAC name of N,N-diethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-amine (CID 46912610) is N,N-diethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-amine.
What is the SMILES notation for N,N-diethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-amine?
The canonical SMILES for N,N-diethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-amine is CCN(CC)c1cc(/C=C2\Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1.
What is the InChIKey of N,N-diethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-amine?
The InChIKey is ZFDVVSSSHDLRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N3S/c1-4-30(5-2)27-19-21(20-28-29(3)25-17-11-12-18-26(25)32-28)23-15-9-10-16-24(23)31(27)22-13-7-6-8-14-22/h6-20H,4-5H2,1-3H3/q+1.
What are the key properties of N,N-diethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-amine?
N,N-diethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-amine has a molecular weight of 438.62 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-amine is sourced from PubChem (CID 46912610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).