2-[3-[(3-chlorophenyl)methylimino]-7-[2-(dimethylamino)ethyl]-1,1-dimethylspiro[4H-quinoxalin-1-ium-2,4'-thiane]-6-yl]-N,N-dimethylethanamine

C29H43ClN5S+ — CID 137095554

IUPAC2-[3-[(3-chlorophenyl)methylimino]-7-[2-(dimethylamino)ethyl]-1,1-dimethylspiro[4H-quinoxalin-1-ium-2,4'-thiane]-6-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1cc2c(cc1CCN(C)C)[N+](C)(C)C1(CCSCC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C29H43ClN5S/c1-33(2)14-10-23-19-26-27(20-24(23)11-15-34(3)4)35(5,6)29(12-16-36-17-13-29)28(32-26)31-21-22-8-7-9-25(30)18-22/h7-9,18-20H,10-17,21H2,1-6H3,(H,31,32)/q+1
InChIKeyQFVVZQUBNIFJKU-UHFFFAOYSA-N
MW529.22 g/mol
LogP5.41
Rot. Bonds8

About 2-[3-[(3-chlorophenyl)methylimino]-7-[2-(dimethylamino)ethyl]-1,1-dimethylspiro[4H-quinoxalin-1-ium-2,4'-thiane]-6-yl]-N,N-dimethylethanamine

2-[3-[(3-chlorophenyl)methylimino]-7-[2-(dimethylamino)ethyl]-1,1-dimethylspiro[4H-quinoxalin-1-ium-2,4'-thiane]-6-yl]-N,N-dimethylethanamine (PubChem CID 137095554) has the molecular formula C29H43ClN5S+ and a molecular weight of 529.22 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenyl)methylimino]-7-[2-(dimethylamino)ethyl]-1,1-dimethylspiro[4H-quinoxalin-1-ium-2,4'-thiane]-6-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[(3-chlorophenyl)methylimino]-7-[2-(dimethylamino)ethyl]-1,1-dimethylspiro[4H-quinoxalin-1-ium-2,4'-thiane]-6-yl]-N,N-dimethylethanamine
PubChem CID137095554
Molecular FormulaC29H43ClN5S+
Molecular Weight529.22 g/mol
Exact Mass528.29
IUPAC Name2-[3-[(3-chlorophenyl)methylimino]-7-[2-(dimethylamino)ethyl]-1,1-dimethylspiro[4H-quinoxalin-1-ium-2,4'-thiane]-6-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1cc2c(cc1CCN(C)C)[N+](C)(C)C1(CCSCC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C29H43ClN5S/c1-33(2)14-10-23-19-26-27(20-24(23)11-15-34(3)4)35(5,6)29(12-16-36-17-13-29)28(32-26)31-21-22-8-7-9-25(30)18-22/h7-9,18-20H,10-17,21H2,1-6H3,(H,31,32)/q+1
InChIKeyQFVVZQUBNIFJKU-UHFFFAOYSA-N
XLogP5.41
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.22
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[3-[(3-chlorophenyl)methylimino]-7-[2-(dimethylamino)ethyl]-1,1-dimethylspiro[4H-quinoxalin-1-ium-2,4'-thiane]-6-yl]-N,N-dimethylethanamine 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 2-[3-[(3-chlorophenyl)methylimino]-7-[2-(dimethylamino)ethyl]-1,1-dimethylspiro[4H-quinoxalin-1-ium-2,4'-thiane]-6-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[(3-chlorophenyl)methylimino]-7-[2-(dimethylamino)ethyl]-1,1-dimethylspiro[4H-quinoxalin-1-ium-2,4'-thiane]-6-yl]-N,N-dimethylethanamine (CID 137095554) is 2-[3-[(3-chlorophenyl)methylimino]-7-[2-(dimethylamino)ethyl]-1,1-dimethylspiro[4H-quinoxalin-1-ium-2,4'-thiane]-6-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[(3-chlorophenyl)methylimino]-7-[2-(dimethylamino)ethyl]-1,1-dimethylspiro[4H-quinoxalin-1-ium-2,4'-thiane]-6-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[(3-chlorophenyl)methylimino]-7-[2-(dimethylamino)ethyl]-1,1-dimethylspiro[4H-quinoxalin-1-ium-2,4'-thiane]-6-yl]-N,N-dimethylethanamine is CN(C)CCc1cc2c(cc1CCN(C)C)[N+](C)(C)C1(CCSCC1)/C(=N/Cc1cccc(Cl)c1)N2.
What is the InChIKey of 2-[3-[(3-chlorophenyl)methylimino]-7-[2-(dimethylamino)ethyl]-1,1-dimethylspiro[4H-quinoxalin-1-ium-2,4'-thiane]-6-yl]-N,N-dimethylethanamine?
The InChIKey is QFVVZQUBNIFJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43ClN5S/c1-33(2)14-10-23-19-26-27(20-24(23)11-15-34(3)4)35(5,6)29(12-16-36-17-13-29)28(32-26)31-21-22-8-7-9-25(30)18-22/h7-9,18-20H,10-17,21H2,1-6H3,(H,31,32)/q+1.
What are the key properties of 2-[3-[(3-chlorophenyl)methylimino]-7-[2-(dimethylamino)ethyl]-1,1-dimethylspiro[4H-quinoxalin-1-ium-2,4'-thiane]-6-yl]-N,N-dimethylethanamine?
2-[3-[(3-chlorophenyl)methylimino]-7-[2-(dimethylamino)ethyl]-1,1-dimethylspiro[4H-quinoxalin-1-ium-2,4'-thiane]-6-yl]-N,N-dimethylethanamine has a molecular weight of 529.22 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chlorophenyl)methylimino]-7-[2-(dimethylamino)ethyl]-1,1-dimethylspiro[4H-quinoxalin-1-ium-2,4'-thiane]-6-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 137095554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).