N,N-diethylethanamine;(4,5-dihydro-1H-imidazol-2-ylamino) hydrogen sulfate

C9H22N4O4S — CID 23659761

IUPACN,N-diethylethanamine;(4,5-dihydro-1H-imidazol-2-ylamino) hydrogen sulfate
SMILESCCN(CC)CC.O=S(=O)(O)ONC1=NCCN1
InChIInChI=1S/C6H15N.C3H7N3O4S/c1-4-7(5-2)6-3;7-11(8,9)10-6-3-4-1-2-5-3/h4-6H2,1-3H3;1-2H2,(H2,4,5,6)(H,7,8,9)
InChIKeyPXXBOFAMWWOTBF-UHFFFAOYSA-N
MW282.37 g/mol
LogP-0.38
Rot. Bonds5

About N,N-diethylethanamine;(4,5-dihydro-1H-imidazol-2-ylamino) hydrogen sulfate

N,N-diethylethanamine;(4,5-dihydro-1H-imidazol-2-ylamino) hydrogen sulfate (PubChem CID 23659761) has the molecular formula C9H22N4O4S and a molecular weight of 282.37 g/mol. Its IUPAC name is N,N-diethylethanamine;(4,5-dihydro-1H-imidazol-2-ylamino) hydrogen sulfate.

Molecular Properties

Compound NameN,N-diethylethanamine;(4,5-dihydro-1H-imidazol-2-ylamino) hydrogen sulfate
PubChem CID23659761
Molecular FormulaC9H22N4O4S
Molecular Weight282.37 g/mol
Exact Mass282.14
IUPAC NameN,N-diethylethanamine;(4,5-dihydro-1H-imidazol-2-ylamino) hydrogen sulfate
SMILESCCN(CC)CC.O=S(=O)(O)ONC1=NCCN1
InChIInChI=1S/C6H15N.C3H7N3O4S/c1-4-7(5-2)6-3;7-11(8,9)10-6-3-4-1-2-5-3/h4-6H2,1-3H3;1-2H2,(H2,4,5,6)(H,7,8,9)
InChIKeyPXXBOFAMWWOTBF-UHFFFAOYSA-N
XLogP-0.38
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4,5-dihydro-1H-imidazol-2-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 115606316
1-(4,5-dihydro-1H-imidazol-2-ylamino)propan-2-one
CID 142858674
4,5-dihydro-1H-imidazol-2-ylmethanol;methanesulfonic acid
CID 6713427
N-diethoxyphosphoryl-4,5-dihydro-1H-imidazol-2-amine
CID 155323745
N,N-diethylethanamine;methanesulfonic acid;hydrochloride
CID 87836130
tetradecakis(N,N-diethylethanamine);sulfuric acid
CID 173427805
4-N-(4,5-dihydro-1H-imidazol-2-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 115606305
N-hexyl-4,5-dihydro-1H-imidazol-2-amine
CID 71402010
3-(diethylamino)-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]propan-1-one;hydroiodide
CID 3063152
N,N-diethylethanamine;ethanesulfonic acid
CID 86151336
1-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropan-2-ol
CID 115618533
N-(4,5-dihydro-1H-imidazol-2-yl)octadecanamide
CID 18996483

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;(4,5-dihydro-1H-imidazol-2-ylamino) hydrogen sulfate?
The IUPAC name of N,N-diethylethanamine;(4,5-dihydro-1H-imidazol-2-ylamino) hydrogen sulfate (CID 23659761) is N,N-diethylethanamine;(4,5-dihydro-1H-imidazol-2-ylamino) hydrogen sulfate.
What is the SMILES notation for N,N-diethylethanamine;(4,5-dihydro-1H-imidazol-2-ylamino) hydrogen sulfate?
The canonical SMILES for N,N-diethylethanamine;(4,5-dihydro-1H-imidazol-2-ylamino) hydrogen sulfate is CCN(CC)CC.O=S(=O)(O)ONC1=NCCN1.
What is the InChIKey of N,N-diethylethanamine;(4,5-dihydro-1H-imidazol-2-ylamino) hydrogen sulfate?
The InChIKey is PXXBOFAMWWOTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C3H7N3O4S/c1-4-7(5-2)6-3;7-11(8,9)10-6-3-4-1-2-5-3/h4-6H2,1-3H3;1-2H2,(H2,4,5,6)(H,7,8,9).
What are the key properties of N,N-diethylethanamine;(4,5-dihydro-1H-imidazol-2-ylamino) hydrogen sulfate?
N,N-diethylethanamine;(4,5-dihydro-1H-imidazol-2-ylamino) hydrogen sulfate has a molecular weight of 282.37 g/mol, XLogP of -0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;(4,5-dihydro-1H-imidazol-2-ylamino) hydrogen sulfate is sourced from PubChem (CID 23659761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).