(6S)-8-[3-(2-ethylimidazol-1-yl)propylamino]-2,6-dimethyloctan-2-ol

C18H35N3O — CID 92861407

IUPAC(6S)-8-[3-(2-ethylimidazol-1-yl)propylamino]-2,6-dimethyloctan-2-ol
SMILESCCc1nccn1CCCNCC[C@@H](C)CCCC(C)(C)O
InChIInChI=1S/C18H35N3O/c1-5-17-20-13-15-21(17)14-7-11-19-12-9-16(2)8-6-10-18(3,4)22/h13,15-16,19,22H,5-12,14H2,1-4H3/t16-/m0/s1
InChIKeyQORSAQWPOBECGU-INIZCTEOSA-N
MW309.50 g/mol
LogP3.39
Rot. Bonds12

About (6S)-8-[3-(2-ethylimidazol-1-yl)propylamino]-2,6-dimethyloctan-2-ol

(6S)-8-[3-(2-ethylimidazol-1-yl)propylamino]-2,6-dimethyloctan-2-ol (PubChem CID 92861407) has the molecular formula C18H35N3O and a molecular weight of 309.50 g/mol. Its IUPAC name is (6S)-8-[3-(2-ethylimidazol-1-yl)propylamino]-2,6-dimethyloctan-2-ol.

Molecular Properties

Compound Name(6S)-8-[3-(2-ethylimidazol-1-yl)propylamino]-2,6-dimethyloctan-2-ol
PubChem CID92861407
Molecular FormulaC18H35N3O
Molecular Weight309.50 g/mol
Exact Mass309.28
IUPAC Name(6S)-8-[3-(2-ethylimidazol-1-yl)propylamino]-2,6-dimethyloctan-2-ol
SMILESCCc1nccn1CCCNCC[C@@H](C)CCCC(C)(C)O
InChIInChI=1S/C18H35N3O/c1-5-17-20-13-15-21(17)14-7-11-19-12-9-16(2)8-6-10-18(3,4)22/h13,15-16,19,22H,5-12,14H2,1-4H3/t16-/m0/s1
InChIKeyQORSAQWPOBECGU-INIZCTEOSA-N
XLogP3.39
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-8-[3-(2-ethylimidazol-1-yl)propylamino]-2,6-dimethyloctan-2-ol?
The IUPAC name of (6S)-8-[3-(2-ethylimidazol-1-yl)propylamino]-2,6-dimethyloctan-2-ol (CID 92861407) is (6S)-8-[3-(2-ethylimidazol-1-yl)propylamino]-2,6-dimethyloctan-2-ol.
What is the SMILES notation for (6S)-8-[3-(2-ethylimidazol-1-yl)propylamino]-2,6-dimethyloctan-2-ol?
The canonical SMILES for (6S)-8-[3-(2-ethylimidazol-1-yl)propylamino]-2,6-dimethyloctan-2-ol is CCc1nccn1CCCNCC[C@@H](C)CCCC(C)(C)O.
What is the InChIKey of (6S)-8-[3-(2-ethylimidazol-1-yl)propylamino]-2,6-dimethyloctan-2-ol?
The InChIKey is QORSAQWPOBECGU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H35N3O/c1-5-17-20-13-15-21(17)14-7-11-19-12-9-16(2)8-6-10-18(3,4)22/h13,15-16,19,22H,5-12,14H2,1-4H3/t16-/m0/s1.
What are the key properties of (6S)-8-[3-(2-ethylimidazol-1-yl)propylamino]-2,6-dimethyloctan-2-ol?
(6S)-8-[3-(2-ethylimidazol-1-yl)propylamino]-2,6-dimethyloctan-2-ol has a molecular weight of 309.50 g/mol, XLogP of 3.39, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-[3-(2-ethylimidazol-1-yl)propylamino]-2,6-dimethyloctan-2-ol is sourced from PubChem (CID 92861407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).