N'-methyl-N-[2-[2-(3-methylbenzimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide

C21H28N5O2S+ — CID 140718159

IUPACN'-methyl-N-[2-[2-(3-methylbenzimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide
SMILESC/N=C/NCCN(CCn1c[n+](C)c2ccccc21)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H28N5O2S/c1-18-8-10-19(11-9-18)29(27,28)26(13-12-23-16-22-2)15-14-25-17-24(3)20-6-4-5-7-21(20)25/h4-11,16-17H,12-15H2,1-3H3,(H,22,23)/q+1
InChIKeyYRGGBGSACCUHKW-UHFFFAOYSA-N
MW414.56 g/mol
LogP1.71
Rot. Bonds9

About N'-methyl-N-[2-[2-(3-methylbenzimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide

N'-methyl-N-[2-[2-(3-methylbenzimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide (PubChem CID 140718159) has the molecular formula C21H28N5O2S+ and a molecular weight of 414.56 g/mol. Its IUPAC name is N'-methyl-N-[2-[2-(3-methylbenzimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-[2-(3-methylbenzimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide
PubChem CID140718159
Molecular FormulaC21H28N5O2S+
Molecular Weight414.56 g/mol
Exact Mass414.20
IUPAC NameN'-methyl-N-[2-[2-(3-methylbenzimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide
SMILESC/N=C/NCCN(CCn1c[n+](C)c2ccccc21)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H28N5O2S/c1-18-8-10-19(11-9-18)29(27,28)26(13-12-23-16-22-2)15-14-25-17-24(3)20-6-4-5-7-21(20)25/h4-11,16-17H,12-15H2,1-3H3,(H,22,23)/q+1
InChIKeyYRGGBGSACCUHKW-UHFFFAOYSA-N
XLogP1.71
TPSA70.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N'-butyl-N-[2-[2-(3-butylimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide
CID 140718169
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium
CID 3815671
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide
CID 126956999
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N-[4-[3-[benzyl-[3-[4-formamidobutyl-(4-methylphenyl)sulfonylamino]propyl]amino]propyl-(4-methylphenyl)sulfonylamino]butyl]formamide
CID 23242802
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 11813935
2-[2-fluorosulfonylethyl-(4-methylphenyl)sulfonylamino]ethanesulfonyl fluoride
CID 2829825
N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate
CID 139045228
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848
bromomethane;1-ethyl-3-methylbenzimidazol-3-ium
CID 91100213

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-[2-(3-methylbenzimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide?
The IUPAC name of N'-methyl-N-[2-[2-(3-methylbenzimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide (CID 140718159) is N'-methyl-N-[2-[2-(3-methylbenzimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide.
What is the SMILES notation for N'-methyl-N-[2-[2-(3-methylbenzimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide?
The canonical SMILES for N'-methyl-N-[2-[2-(3-methylbenzimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide is C/N=C/NCCN(CCn1c[n+](C)c2ccccc21)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N'-methyl-N-[2-[2-(3-methylbenzimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide?
The InChIKey is YRGGBGSACCUHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N5O2S/c1-18-8-10-19(11-9-18)29(27,28)26(13-12-23-16-22-2)15-14-25-17-24(3)20-6-4-5-7-21(20)25/h4-11,16-17H,12-15H2,1-3H3,(H,22,23)/q+1.
What are the key properties of N'-methyl-N-[2-[2-(3-methylbenzimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide?
N'-methyl-N-[2-[2-(3-methylbenzimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide has a molecular weight of 414.56 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-[2-(3-methylbenzimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide is sourced from PubChem (CID 140718159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).