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

C23H38N5O2S+ — CID 140718169

IUPACN'-butyl-N-[2-[2-(3-butylimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide
SMILESCCCC/N=C/NCCN(CCn1cc[n+](CCCC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H38N5O2S/c1-4-6-12-24-20-25-13-15-28(31(29,30)23-10-8-22(3)9-11-23)19-18-27-17-16-26(21-27)14-7-5-2/h8-11,16-17,20-21H,4-7,12-15,18-19H2,1-3H3,(H,24,25)/q+1
InChIKeySNFKEFJKNZPIDK-UHFFFAOYSA-N
MW448.66 g/mol
LogP2.99
Rot. Bonds15

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

N'-butyl-N-[2-[2-(3-butylimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide (PubChem CID 140718169) has the molecular formula C23H38N5O2S+ and a molecular weight of 448.66 g/mol. Its IUPAC name is N'-butyl-N-[2-[2-(3-butylimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide.

Molecular Properties

Compound NameN'-butyl-N-[2-[2-(3-butylimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide
PubChem CID140718169
Molecular FormulaC23H38N5O2S+
Molecular Weight448.66 g/mol
Exact Mass448.27
IUPAC NameN'-butyl-N-[2-[2-(3-butylimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide
SMILESCCCC/N=C/NCCN(CCn1cc[n+](CCCC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H38N5O2S/c1-4-6-12-24-20-25-13-15-28(31(29,30)23-10-8-22(3)9-11-23)19-18-27-17-16-26(21-27)14-7-5-2/h8-11,16-17,20-21H,4-7,12-15,18-19H2,1-3H3,(H,24,25)/q+1
InChIKeySNFKEFJKNZPIDK-UHFFFAOYSA-N
XLogP2.99
TPSA70.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.66
LogP ≤ 52.99
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

1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate
CID 22251185
N'-methyl-N-[2-[2-(3-methylbenzimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide
CID 140718159
2-(3-butylimidazol-3-ium-1-yl)-N,N-diethylethanamine
CID 132565110
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720
1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
CID 139468131
1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate)
CID 88537402
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
1-butyl-3-decylimidazol-3-ium;hydrogen sulfate
CID 168720001
1-butyl-3-ethylimidazol-1-ium
CID 10313448
4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium
CID 21260126

Frequently Asked Questions

What is the IUPAC name of N'-butyl-N-[2-[2-(3-butylimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide?
The IUPAC name of N'-butyl-N-[2-[2-(3-butylimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide (CID 140718169) is N'-butyl-N-[2-[2-(3-butylimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide.
What is the SMILES notation for N'-butyl-N-[2-[2-(3-butylimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide?
The canonical SMILES for N'-butyl-N-[2-[2-(3-butylimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide is CCCC/N=C/NCCN(CCn1cc[n+](CCCC)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N'-butyl-N-[2-[2-(3-butylimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide?
The InChIKey is SNFKEFJKNZPIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N5O2S/c1-4-6-12-24-20-25-13-15-28(31(29,30)23-10-8-22(3)9-11-23)19-18-27-17-16-26(21-27)14-7-5-2/h8-11,16-17,20-21H,4-7,12-15,18-19H2,1-3H3,(H,24,25)/q+1.
What are the key properties of N'-butyl-N-[2-[2-(3-butylimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide?
N'-butyl-N-[2-[2-(3-butylimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide has a molecular weight of 448.66 g/mol, XLogP of 2.99, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N-[2-[2-(3-butylimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide is sourced from PubChem (CID 140718169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).