2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)hexan-1-ol

C14H27N3OS — CID 64820865

IUPAC2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)hexan-1-ol
SMILESCCCNC(C)(CO)CCCCSc1nccn1C
InChIInChI=1S/C14H27N3OS/c1-4-8-16-14(2,12-18)7-5-6-11-19-13-15-9-10-17(13)3/h9-10,16,18H,4-8,11-12H2,1-3H3
InChIKeyQFZHADOKLVZKCS-UHFFFAOYSA-N
MW285.46 g/mol
LogP2.43
Rot. Bonds10

About 2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)hexan-1-ol

2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)hexan-1-ol (PubChem CID 64820865) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)hexan-1-ol.

Molecular Properties

Compound Name2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)hexan-1-ol
PubChem CID64820865
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)hexan-1-ol
SMILESCCCNC(C)(CO)CCCCSc1nccn1C
InChIInChI=1S/C14H27N3OS/c1-4-8-16-14(2,12-18)7-5-6-11-19-13-15-9-10-17(13)3/h9-10,16,18H,4-8,11-12H2,1-3H3
InChIKeyQFZHADOKLVZKCS-UHFFFAOYSA-N
XLogP2.43
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-Imidazol-1-yl-3-[(trimethyl-lambda4-sulfanyl)methyl]heptan-1-ol
CID 123227443
[(2S)-2-(2-hydroxyethyl)-6-imidazol-1-ylhexyl]-methylsulfanium
CID 144712037
1-(Cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol
CID 43166312
1-(1-Methylimidazol-2-yl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 43166313
1-(1-Methylimidazol-2-yl)sulfanyl-3-(propylamino)propan-2-ol
CID 43166314
1-(Ethylamino)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol
CID 43166315
1-(Methylamino)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol
CID 43188087
[1-[(1-Ethylimidazol-2-yl)methylamino]cyclohexyl]methanol
CID 55081984
[1-[2-(2-Methylimidazol-1-yl)ethylamino]cyclohexyl]methanol
CID 55082128
[1-[(1-Propylimidazol-2-yl)methylamino]cyclopentyl]methanol
CID 55153845
2-Methyl-2-(methylamino)-6-(1-methylimidazol-2-yl)sulfanylhexanoic acid
CID 61933288
2-(Ethylamino)-2-methyl-6-(1-methylimidazol-2-yl)sulfanylhexanoic acid
CID 61933289

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)hexan-1-ol?
The IUPAC name of 2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)hexan-1-ol (CID 64820865) is 2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)hexan-1-ol.
What is the SMILES notation for 2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)hexan-1-ol?
The canonical SMILES for 2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)hexan-1-ol is CCCNC(C)(CO)CCCCSc1nccn1C.
What is the InChIKey of 2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)hexan-1-ol?
The InChIKey is QFZHADOKLVZKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-4-8-16-14(2,12-18)7-5-6-11-19-13-15-9-10-17(13)3/h9-10,16,18H,4-8,11-12H2,1-3H3.
What are the key properties of 2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)hexan-1-ol?
2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)hexan-1-ol has a molecular weight of 285.46 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)hexan-1-ol is sourced from PubChem (CID 64820865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).