octyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate

C25H40N2O6S — CID 159748209

IUPACoctyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate
SMILESCCCCCCCCOS(=O)(=O)[O-].CCCC[C@@H](OC(=O)Cn1cc[n+](C)c1)c1ccccc1
InChIInChI=1S/C17H23N2O2.C8H18O4S/c1-3-4-10-16(15-8-6-5-7-9-15)21-17(20)13-19-12-11-18(2)14-19;1-2-3-4-5-6-7-8-12-13(9,10)11/h5-9,11-12,14,16H,3-4,10,13H2,1-2H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1/t16-;/m1./s1
InChIKeyNDHXQJNFDNIZMN-PKLMIRHRSA-M
MW496.67 g/mol
LogP4.61
Rot. Bonds15

About octyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate

octyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate (PubChem CID 159748209) has the molecular formula C25H40N2O6S and a molecular weight of 496.67 g/mol. Its IUPAC name is octyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate.

Molecular Properties

Compound Nameoctyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate
PubChem CID159748209
Molecular FormulaC25H40N2O6S
Molecular Weight496.67 g/mol
Exact Mass496.26
IUPAC Nameoctyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate
SMILESCCCCCCCCOS(=O)(=O)[O-].CCCC[C@@H](OC(=O)Cn1cc[n+](C)c1)c1ccccc1
InChIInChI=1S/C17H23N2O2.C8H18O4S/c1-3-4-10-16(15-8-6-5-7-9-15)21-17(20)13-19-12-11-18(2)14-19;1-2-3-4-5-6-7-8-12-13(9,10)11/h5-9,11-12,14,16H,3-4,10,13H2,1-2H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1/t16-;/m1./s1
InChIKeyNDHXQJNFDNIZMN-PKLMIRHRSA-M
XLogP4.61
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.67
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze octyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 158822834
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 87367245
dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium
CID 87240933
decyl sulfate;1-ethyl-3-methylimidazol-3-ium
CID 162624405
3-O-benzyl 1-O-pentyl 2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
CID 87076293
3-O-benzyl 1-O-methyl (2S)-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
CID 87076056
1-butyl-3-methylimidazol-3-ium;butyl sulfate
CID 87240921
2-ethoxyethyl (2R)-2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate
CID 90298679
2-ethoxyethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate
CID 90298325
1-butoxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 87367100
trisodium;dodecyl sulfate;benzoate
CID 172740114
1-hexyl-3-methylimidazol-3-ium;methyl sulfate
CID 86645094

Frequently Asked Questions

What is the IUPAC name of octyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate?
The IUPAC name of octyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate (CID 159748209) is octyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate.
What is the SMILES notation for octyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate?
The canonical SMILES for octyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate is CCCCCCCCOS(=O)(=O)[O-].CCCC[C@@H](OC(=O)Cn1cc[n+](C)c1)c1ccccc1.
What is the InChIKey of octyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate?
The InChIKey is NDHXQJNFDNIZMN-PKLMIRHRSA-M. The full InChI is InChI=1S/C17H23N2O2.C8H18O4S/c1-3-4-10-16(15-8-6-5-7-9-15)21-17(20)13-19-12-11-18(2)14-19;1-2-3-4-5-6-7-8-12-13(9,10)11/h5-9,11-12,14,16H,3-4,10,13H2,1-2H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1/t16-;/m1./s1.
What are the key properties of octyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate?
octyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate has a molecular weight of 496.67 g/mol, XLogP of 4.61, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate is sourced from PubChem (CID 159748209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).