N-[3-(3-butylimidazol-1-ium-1-yl)propyl]-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

C20H36N3O3S+ — CID 101352006

IUPACN-[3-(3-butylimidazol-1-ium-1-yl)propyl]-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCCCCn1cc[n+](CCCNS(=O)(=O)C[C@]23CC[C@H](C[C@H]2O)C3(C)C)c1
InChIInChI=1S/C20H36N3O3S/c1-4-5-10-22-12-13-23(16-22)11-6-9-21-27(25,26)15-20-8-7-17(14-18(20)24)19(20,2)3/h12-13,16-18,21,24H,4-11,14-15H2,1-3H3/q+1/t17-,18-,20-/m1/s1
InChIKeyIUEDMTPIUHGIDJ-QWFCFKBJSA-N
MW398.59 g/mol
LogP2.07
Rot. Bonds10

About N-[3-(3-butylimidazol-1-ium-1-yl)propyl]-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

N-[3-(3-butylimidazol-1-ium-1-yl)propyl]-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (PubChem CID 101352006) has the molecular formula C20H36N3O3S+ and a molecular weight of 398.59 g/mol. Its IUPAC name is N-[3-(3-butylimidazol-1-ium-1-yl)propyl]-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(3-butylimidazol-1-ium-1-yl)propyl]-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
PubChem CID101352006
Molecular FormulaC20H36N3O3S+
Molecular Weight398.59 g/mol
Exact Mass398.25
IUPAC NameN-[3-(3-butylimidazol-1-ium-1-yl)propyl]-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCCCCn1cc[n+](CCCNS(=O)(=O)C[C@]23CC[C@H](C[C@H]2O)C3(C)C)c1
InChIInChI=1S/C20H36N3O3S/c1-4-5-10-22-12-13-23(16-22)11-6-9-21-27(25,26)15-20-8-7-17(14-18(20)24)19(20,2)3/h12-13,16-18,21,24H,4-11,14-15H2,1-3H3/q+1/t17-,18-,20-/m1/s1
InChIKeyIUEDMTPIUHGIDJ-QWFCFKBJSA-N
XLogP2.07
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide
CID 101248125
1-[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide
CID 11291762
1-[(2R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[(1R,2R)-2-[[(4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]methanesulfonamide
CID 156666604
[(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 174646583
1-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-N-phenylmethanesulfonamide
CID 74033660
1-butyl-3-decylimidazol-3-ium;hydrogen sulfate
CID 168720001
1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-(4-methoxyphenyl)methanesulfonamide
CID 23251525
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1-(4-bromobutyl)-3-butylimidazol-1-ium
CID 172818708
1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
CID 139468131
1-butyl-3-octylimidazol-3-ium iodide
CID 141228850
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-butylimidazol-1-ium-1-yl)propyl]-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The IUPAC name of N-[3-(3-butylimidazol-1-ium-1-yl)propyl]-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (CID 101352006) is N-[3-(3-butylimidazol-1-ium-1-yl)propyl]-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.
What is the SMILES notation for N-[3-(3-butylimidazol-1-ium-1-yl)propyl]-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The canonical SMILES for N-[3-(3-butylimidazol-1-ium-1-yl)propyl]-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is CCCCn1cc[n+](CCCNS(=O)(=O)C[C@]23CC[C@H](C[C@H]2O)C3(C)C)c1.
What is the InChIKey of N-[3-(3-butylimidazol-1-ium-1-yl)propyl]-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The InChIKey is IUEDMTPIUHGIDJ-QWFCFKBJSA-N. The full InChI is InChI=1S/C20H36N3O3S/c1-4-5-10-22-12-13-23(16-22)11-6-9-21-27(25,26)15-20-8-7-17(14-18(20)24)19(20,2)3/h12-13,16-18,21,24H,4-11,14-15H2,1-3H3/q+1/t17-,18-,20-/m1/s1.
What are the key properties of N-[3-(3-butylimidazol-1-ium-1-yl)propyl]-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
N-[3-(3-butylimidazol-1-ium-1-yl)propyl]-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide has a molecular weight of 398.59 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-butylimidazol-1-ium-1-yl)propyl]-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is sourced from PubChem (CID 101352006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).