3-(1-butylimidazol-2-yl)propan-1-amine;methyl hydrogen sulfate

C11H23N3O4S — CID 173027773

IUPAC3-(1-butylimidazol-2-yl)propan-1-amine;methyl hydrogen sulfate
SMILESCCCCn1ccnc1CCCN.COS(=O)(=O)O
InChIInChI=1S/C10H19N3.CH4O4S/c1-2-3-8-13-9-7-12-10(13)5-4-6-11;1-5-6(2,3)4/h7,9H,2-6,8,11H2,1H3;1H3,(H,2,3,4)
InChIKeyOYBAHHVHDGCLHW-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.01
Rot. Bonds7

About 3-(1-butylimidazol-2-yl)propan-1-amine;methyl hydrogen sulfate

3-(1-butylimidazol-2-yl)propan-1-amine;methyl hydrogen sulfate (PubChem CID 173027773) has the molecular formula C11H23N3O4S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-(1-butylimidazol-2-yl)propan-1-amine;methyl hydrogen sulfate.

Molecular Properties

Compound Name3-(1-butylimidazol-2-yl)propan-1-amine;methyl hydrogen sulfate
PubChem CID173027773
Molecular FormulaC11H23N3O4S
Molecular Weight293.39 g/mol
Exact Mass293.14
IUPAC Name3-(1-butylimidazol-2-yl)propan-1-amine;methyl hydrogen sulfate
SMILESCCCCn1ccnc1CCCN.COS(=O)(=O)O
InChIInChI=1S/C10H19N3.CH4O4S/c1-2-3-8-13-9-7-12-10(13)5-4-6-11;1-5-6(2,3)4/h7,9H,2-6,8,11H2,1H3;1H3,(H,2,3,4)
InChIKeyOYBAHHVHDGCLHW-UHFFFAOYSA-N
XLogP1.01
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2-di(pentadecyl)imidazole
CID 69388452
3-(1-butylimidazol-2-yl)-N,N-bis[3-(1-butylimidazol-2-yl)propyl]propan-1-amine
CID 140833527
2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid
CID 173328420
(2-hexylimidazol-1-yl)methanamine
CID 141279127
3-[2-[2-(dimethylamino)ethyl]imidazol-1-yl]propan-1-amine
CID 82557807
1-butyl-2-(2-methylsulfanylethyl)imidazole;platinum
CID 174536207
(2-butylimidazol-1-yl)methanol
CID 22012500
2-butyl-1-(3-propan-2-yloxypropyl)imidazole
CID 57089790
2-[1-(2-methoxyethyl)imidazol-2-yl]ethanamine
CID 62410004
1-dodecyl-2-(methoxymethyl)imidazole
CID 102458627
2-butyl-1-ethylimidazole;hydrochloride
CID 173083631
methyl 1-butylimidazole-2-carboxylate
CID 137346516

Frequently Asked Questions

What is the IUPAC name of 3-(1-butylimidazol-2-yl)propan-1-amine;methyl hydrogen sulfate?
The IUPAC name of 3-(1-butylimidazol-2-yl)propan-1-amine;methyl hydrogen sulfate (CID 173027773) is 3-(1-butylimidazol-2-yl)propan-1-amine;methyl hydrogen sulfate.
What is the SMILES notation for 3-(1-butylimidazol-2-yl)propan-1-amine;methyl hydrogen sulfate?
The canonical SMILES for 3-(1-butylimidazol-2-yl)propan-1-amine;methyl hydrogen sulfate is CCCCn1ccnc1CCCN.COS(=O)(=O)O.
What is the InChIKey of 3-(1-butylimidazol-2-yl)propan-1-amine;methyl hydrogen sulfate?
The InChIKey is OYBAHHVHDGCLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3.CH4O4S/c1-2-3-8-13-9-7-12-10(13)5-4-6-11;1-5-6(2,3)4/h7,9H,2-6,8,11H2,1H3;1H3,(H,2,3,4).
What are the key properties of 3-(1-butylimidazol-2-yl)propan-1-amine;methyl hydrogen sulfate?
3-(1-butylimidazol-2-yl)propan-1-amine;methyl hydrogen sulfate has a molecular weight of 293.39 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butylimidazol-2-yl)propan-1-amine;methyl hydrogen sulfate is sourced from PubChem (CID 173027773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).