anilinomethanesulfonate;1-butyl-3-ethenylimidazol-1-ium

C16H23N3O3S — CID 160790324

IUPACanilinomethanesulfonate;1-butyl-3-ethenylimidazol-1-ium
SMILESC=Cn1cc[n+](CCCC)c1.O=S(=O)([O-])CNc1ccccc1
InChIInChI=1S/C9H15N2.C7H9NO3S/c1-3-5-6-11-8-7-10(4-2)9-11;9-12(10,11)6-8-7-4-2-1-3-5-7/h4,7-9H,2-3,5-6H2,1H3;1-5,8H,6H2,(H,9,10,11)/q+1;/p-1
InChIKeySBTBPSOSLFGGAI-UHFFFAOYSA-M
MW337.45 g/mol
LogP2.28
Rot. Bonds7

About anilinomethanesulfonate;1-butyl-3-ethenylimidazol-1-ium

anilinomethanesulfonate;1-butyl-3-ethenylimidazol-1-ium (PubChem CID 160790324) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is anilinomethanesulfonate;1-butyl-3-ethenylimidazol-1-ium.

Molecular Properties

Compound Nameanilinomethanesulfonate;1-butyl-3-ethenylimidazol-1-ium
PubChem CID160790324
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Nameanilinomethanesulfonate;1-butyl-3-ethenylimidazol-1-ium
SMILESC=Cn1cc[n+](CCCC)c1.O=S(=O)([O-])CNc1ccccc1
InChIInChI=1S/C9H15N2.C7H9NO3S/c1-3-5-6-11-8-7-10(4-2)9-11;9-12(10,11)6-8-7-4-2-1-3-5-7/h4,7-9H,2-3,5-6H2,1H3;1-5,8H,6H2,(H,9,10,11)/q+1;/p-1
InChIKeySBTBPSOSLFGGAI-UHFFFAOYSA-M
XLogP2.28
TPSA78.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-ethenyl-3-undecylimidazol-3-ium
CID 90886858
1-ethenyl-3-pentylimidazol-3-ium chloride
CID 172560941
1-ethenyl-3-hexadecylimidazol-3-ium;trifluoromethanesulfonate
CID 156755258
bis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium
CID 156755275
1-ethenyl-3-[5-(3-ethenylimidazol-1-ium-1-yl)pentyl]imidazol-3-ium dihexafluorophosphate
CID 170460034
5-(3-ethenylimidazol-1-ium-1-yl)pentanoic acid
CID 122390303
1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide
CID 87307264
1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate)
CID 88537402
2-(3-ethenylimidazol-1-ium-1-yl)ethanol
CID 14366476
disodium;anilinomethanesulfonate;4-[(4-butylphenyl)diazenyl]aniline;4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]aniline;[4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]anilino]methanesulfonate;(4-butylphenyl)-[4-[(4-propylphenyl)diazenyl]phenyl]diazene
CID 162056695
1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate
CID 22251185
bis(methylsulfonyl)methane;1-ethenyl-3-[[4-[(3-ethenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;dibromide
CID 161167855

Frequently Asked Questions

What is the IUPAC name of anilinomethanesulfonate;1-butyl-3-ethenylimidazol-1-ium?
The IUPAC name of anilinomethanesulfonate;1-butyl-3-ethenylimidazol-1-ium (CID 160790324) is anilinomethanesulfonate;1-butyl-3-ethenylimidazol-1-ium.
What is the SMILES notation for anilinomethanesulfonate;1-butyl-3-ethenylimidazol-1-ium?
The canonical SMILES for anilinomethanesulfonate;1-butyl-3-ethenylimidazol-1-ium is C=Cn1cc[n+](CCCC)c1.O=S(=O)([O-])CNc1ccccc1.
What is the InChIKey of anilinomethanesulfonate;1-butyl-3-ethenylimidazol-1-ium?
The InChIKey is SBTBPSOSLFGGAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15N2.C7H9NO3S/c1-3-5-6-11-8-7-10(4-2)9-11;9-12(10,11)6-8-7-4-2-1-3-5-7/h4,7-9H,2-3,5-6H2,1H3;1-5,8H,6H2,(H,9,10,11)/q+1;/p-1.
What are the key properties of anilinomethanesulfonate;1-butyl-3-ethenylimidazol-1-ium?
anilinomethanesulfonate;1-butyl-3-ethenylimidazol-1-ium has a molecular weight of 337.45 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for anilinomethanesulfonate;1-butyl-3-ethenylimidazol-1-ium is sourced from PubChem (CID 160790324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).