cyclohexyl 2-[4-(2-aminoethyl)imidazol-1-yl]acetate;sulfuric acid

C13H23N3O6S — CID 66631016

IUPACcyclohexyl 2-[4-(2-aminoethyl)imidazol-1-yl]acetate;sulfuric acid
SMILESNCCc1cn(CC(=O)OC2CCCCC2)cn1.O=S(=O)(O)O
InChIInChI=1S/C13H21N3O2.H2O4S/c14-7-6-11-8-16(10-15-11)9-13(17)18-12-4-2-1-3-5-12;1-5(2,3)4/h8,10,12H,1-7,9,14H2;(H2,1,2,3,4)
InChIKeyHSBJPVYBCJVNDT-UHFFFAOYSA-N
MW349.41 g/mol
LogP0.61
Rot. Bonds5

About cyclohexyl 2-[4-(2-aminoethyl)imidazol-1-yl]acetate;sulfuric acid

cyclohexyl 2-[4-(2-aminoethyl)imidazol-1-yl]acetate;sulfuric acid (PubChem CID 66631016) has the molecular formula C13H23N3O6S and a molecular weight of 349.41 g/mol. Its IUPAC name is cyclohexyl 2-[4-(2-aminoethyl)imidazol-1-yl]acetate;sulfuric acid.

Molecular Properties

Compound Namecyclohexyl 2-[4-(2-aminoethyl)imidazol-1-yl]acetate;sulfuric acid
PubChem CID66631016
Molecular FormulaC13H23N3O6S
Molecular Weight349.41 g/mol
Exact Mass349.13
IUPAC Namecyclohexyl 2-[4-(2-aminoethyl)imidazol-1-yl]acetate;sulfuric acid
SMILESNCCc1cn(CC(=O)OC2CCCCC2)cn1.O=S(=O)(O)O
InChIInChI=1S/C13H21N3O2.H2O4S/c14-7-6-11-8-16(10-15-11)9-13(17)18-12-4-2-1-3-5-12;1-5(2,3)4/h8,10,12H,1-7,9,14H2;(H2,1,2,3,4)
InChIKeyHSBJPVYBCJVNDT-UHFFFAOYSA-N
XLogP0.61
TPSA144.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[4-(2-aminoethyl)imidazol-1-yl]acetate;sulfuric acid?
The IUPAC name of cyclohexyl 2-[4-(2-aminoethyl)imidazol-1-yl]acetate;sulfuric acid (CID 66631016) is cyclohexyl 2-[4-(2-aminoethyl)imidazol-1-yl]acetate;sulfuric acid.
What is the SMILES notation for cyclohexyl 2-[4-(2-aminoethyl)imidazol-1-yl]acetate;sulfuric acid?
The canonical SMILES for cyclohexyl 2-[4-(2-aminoethyl)imidazol-1-yl]acetate;sulfuric acid is NCCc1cn(CC(=O)OC2CCCCC2)cn1.O=S(=O)(O)O.
What is the InChIKey of cyclohexyl 2-[4-(2-aminoethyl)imidazol-1-yl]acetate;sulfuric acid?
The InChIKey is HSBJPVYBCJVNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2.H2O4S/c14-7-6-11-8-16(10-15-11)9-13(17)18-12-4-2-1-3-5-12;1-5(2,3)4/h8,10,12H,1-7,9,14H2;(H2,1,2,3,4).
What are the key properties of cyclohexyl 2-[4-(2-aminoethyl)imidazol-1-yl]acetate;sulfuric acid?
cyclohexyl 2-[4-(2-aminoethyl)imidazol-1-yl]acetate;sulfuric acid has a molecular weight of 349.41 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[4-(2-aminoethyl)imidazol-1-yl]acetate;sulfuric acid is sourced from PubChem (CID 66631016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).