hexyl hydrogen sulfate;1H-imidazole

C9H18N2O4S — CID 174877822

IUPAChexyl hydrogen sulfate;1H-imidazole
SMILESCCCCCCOS(=O)(=O)O.c1c[nH]cn1
InChIInChI=1S/C6H14O4S.C3H4N2/c1-2-3-4-5-6-10-11(7,8)9;1-2-5-3-4-1/h2-6H2,1H3,(H,7,8,9);1-3H,(H,4,5)
InChIKeyULAVGIUMJNBLDI-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.80
Rot. Bonds6

About hexyl hydrogen sulfate;1H-imidazole

hexyl hydrogen sulfate;1H-imidazole (PubChem CID 174877822) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is hexyl hydrogen sulfate;1H-imidazole.

Molecular Properties

Compound Namehexyl hydrogen sulfate;1H-imidazole
PubChem CID174877822
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Namehexyl hydrogen sulfate;1H-imidazole
SMILESCCCCCCOS(=O)(=O)O.c1c[nH]cn1
InChIInChI=1S/C6H14O4S.C3H4N2/c1-2-3-4-5-6-10-11(7,8)9;1-2-5-3-4-1/h2-6H2,1H3,(H,7,8,9);1-3H,(H,4,5)
InChIKeyULAVGIUMJNBLDI-UHFFFAOYSA-N
XLogP1.80
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
tridecyl hydrogen sulfate;hydrate
CID 88668618
alumane;octadecyl hydrogen sulfate
CID 175420064
magnesium icosyl hydrogen sulfate
CID 21125099
CID 170845374
CID 170845374
azanium decyl hydrogen sulfate
CID 21115891
dodecyl dihydrogen phosphate;1H-imidazole
CID 175350826
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135
butyl hydrogen sulfate;heptane
CID 175360663
potassium;dodecyl hydrogen sulfate;propane
CID 175112057

Frequently Asked Questions

What is the IUPAC name of hexyl hydrogen sulfate;1H-imidazole?
The IUPAC name of hexyl hydrogen sulfate;1H-imidazole (CID 174877822) is hexyl hydrogen sulfate;1H-imidazole.
What is the SMILES notation for hexyl hydrogen sulfate;1H-imidazole?
The canonical SMILES for hexyl hydrogen sulfate;1H-imidazole is CCCCCCOS(=O)(=O)O.c1c[nH]cn1.
What is the InChIKey of hexyl hydrogen sulfate;1H-imidazole?
The InChIKey is ULAVGIUMJNBLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S.C3H4N2/c1-2-3-4-5-6-10-11(7,8)9;1-2-5-3-4-1/h2-6H2,1H3,(H,7,8,9);1-3H,(H,4,5).
What are the key properties of hexyl hydrogen sulfate;1H-imidazole?
hexyl hydrogen sulfate;1H-imidazole has a molecular weight of 250.32 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl hydrogen sulfate;1H-imidazole is sourced from PubChem (CID 174877822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).