bromomethane;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethanethiol;[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-(2-sulfanylethyl)azanium;ethane

C37H53BrN4S2+2 — CID 143546824

IUPACbromomethane;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethanethiol;[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-(2-sulfanylethyl)azanium;ethane
SMILESCBr.CC.CN(C)c1ccc(/C=C/C=C/C=C\C=[NH+]\CCS)cc1.CN(C)c1ccc(/C=C/c2cccc[n+]2CCS)cc1
InChIInChI=1S/C17H20N2S.C17H22N2S.C2H6.CH3Br/c1-18(2)16-9-6-15(7-10-16)8-11-17-5-3-4-12-19(17)13-14-20;1-19(2)17-11-9-16(10-12-17)8-6-4-3-5-7-13-18-14-15-20;2*1-2/h3-12H,13-14H2,1-2H3;3-13,20H,14-15H2,1-2H3;1-2H3;1H3/p+2/b;4-3+,7-5-,8-6+,18-13+;;
InChIKeyKLWBLJPPKVQPRZ-PYPFANCKSA-P
MW697.90 g/mol
LogP7.14
Rot. Bonds12

About bromomethane;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethanethiol;[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-(2-sulfanylethyl)azanium;ethane

bromomethane;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethanethiol;[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-(2-sulfanylethyl)azanium;ethane (PubChem CID 143546824) has the molecular formula C37H53BrN4S2+2 and a molecular weight of 697.90 g/mol. Its IUPAC name is bromomethane;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethanethiol;[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-(2-sulfanylethyl)azanium;ethane.

Molecular Properties

Compound Namebromomethane;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethanethiol;[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-(2-sulfanylethyl)azanium;ethane
PubChem CID143546824
Molecular FormulaC37H53BrN4S2+2
Molecular Weight697.90 g/mol
Exact Mass696.29
IUPAC Namebromomethane;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethanethiol;[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-(2-sulfanylethyl)azanium;ethane
SMILESCBr.CC.CN(C)c1ccc(/C=C/C=C/C=C\C=[NH+]\CCS)cc1.CN(C)c1ccc(/C=C/c2cccc[n+]2CCS)cc1
InChIInChI=1S/C17H20N2S.C17H22N2S.C2H6.CH3Br/c1-18(2)16-9-6-15(7-10-16)8-11-17-5-3-4-12-19(17)13-14-20;1-19(2)17-11-9-16(10-12-17)8-6-4-3-5-7-13-18-14-15-20;2*1-2/h3-12H,13-14H2,1-2H3;3-13,20H,14-15H2,1-2H3;1-2H3;1H3/p+2/b;4-3+,7-5-,8-6+,18-13+;;
InChIKeyKLWBLJPPKVQPRZ-PYPFANCKSA-P
XLogP7.14
TPSA24.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.90
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bromomethane;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethanethiol;[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-(2-sulfanylethyl)azanium;ethane with MolForge

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

Launch Full Analysis

Related Compounds

4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 69329119
4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 6309969
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 171157409
N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline
CID 5123421
4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 2824730
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethylsulfanyl-[2-[[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]amino]ethyl]sulfanium
CID 163761981
4-[(E)-2-[1-[2-(4-aminophenoxy)ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 177479244
N,N-dimethyl-4-[2-(1-oxidopyridin-1-ium-2-yl)ethenyl]aniline
CID 3772673
4-[(1E,3E)-hexa-1,3,5-trienyl]-N,N-dimethylaniline;methylidene(2-sulfanylethyl)azanium
CID 143546831
4-[(E)-2-[2-[2-[4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyldisulfanyl]ethyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 89457613
N,N-dimethyl-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]aniline
CID 6015156
N,N-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]aniline
CID 10875699

Frequently Asked Questions

What is the IUPAC name of bromomethane;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethanethiol;[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-(2-sulfanylethyl)azanium;ethane?
The IUPAC name of bromomethane;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethanethiol;[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-(2-sulfanylethyl)azanium;ethane (CID 143546824) is bromomethane;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethanethiol;[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-(2-sulfanylethyl)azanium;ethane.
What is the SMILES notation for bromomethane;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethanethiol;[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-(2-sulfanylethyl)azanium;ethane?
The canonical SMILES for bromomethane;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethanethiol;[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-(2-sulfanylethyl)azanium;ethane is CBr.CC.CN(C)c1ccc(/C=C/C=C/C=C\C=[NH+]\CCS)cc1.CN(C)c1ccc(/C=C/c2cccc[n+]2CCS)cc1.
What is the InChIKey of bromomethane;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethanethiol;[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-(2-sulfanylethyl)azanium;ethane?
The InChIKey is KLWBLJPPKVQPRZ-PYPFANCKSA-P. The full InChI is InChI=1S/C17H20N2S.C17H22N2S.C2H6.CH3Br/c1-18(2)16-9-6-15(7-10-16)8-11-17-5-3-4-12-19(17)13-14-20;1-19(2)17-11-9-16(10-12-17)8-6-4-3-5-7-13-18-14-15-20;2*1-2/h3-12H,13-14H2,1-2H3;3-13,20H,14-15H2,1-2H3;1-2H3;1H3/p+2/b;4-3+,7-5-,8-6+,18-13+;;.
What are the key properties of bromomethane;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethanethiol;[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-(2-sulfanylethyl)azanium;ethane?
bromomethane;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethanethiol;[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-(2-sulfanylethyl)azanium;ethane has a molecular weight of 697.90 g/mol, XLogP of 7.14, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethanethiol;[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-(2-sulfanylethyl)azanium;ethane is sourced from PubChem (CID 143546824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).