1-(dimethylamino)-1-(5-dodec-1-ynylthiophen-2-yl)propane-1,3-diol

C21H35NO2S — CID 19424748

IUPAC1-(dimethylamino)-1-(5-dodec-1-ynylthiophen-2-yl)propane-1,3-diol
SMILESCCCCCCCCCCC#Cc1ccc(C(O)(CCO)N(C)C)s1
InChIInChI=1S/C21H35NO2S/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-16-20(25-19)21(24,17-18-23)22(2)3/h15-16,23-24H,4-12,17-18H2,1-3H3
InChIKeyHDODRGBEOLLSSS-UHFFFAOYSA-N
MW365.58 g/mol
LogP4.72
Rot. Bonds12

About 1-(dimethylamino)-1-(5-dodec-1-ynylthiophen-2-yl)propane-1,3-diol

1-(dimethylamino)-1-(5-dodec-1-ynylthiophen-2-yl)propane-1,3-diol (PubChem CID 19424748) has the molecular formula C21H35NO2S and a molecular weight of 365.58 g/mol. Its IUPAC name is 1-(dimethylamino)-1-(5-dodec-1-ynylthiophen-2-yl)propane-1,3-diol.

Molecular Properties

Compound Name1-(dimethylamino)-1-(5-dodec-1-ynylthiophen-2-yl)propane-1,3-diol
PubChem CID19424748
Molecular FormulaC21H35NO2S
Molecular Weight365.58 g/mol
Exact Mass365.24
IUPAC Name1-(dimethylamino)-1-(5-dodec-1-ynylthiophen-2-yl)propane-1,3-diol
SMILESCCCCCCCCCCC#Cc1ccc(C(O)(CCO)N(C)C)s1
InChIInChI=1S/C21H35NO2S/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-16-20(25-19)21(24,17-18-23)22(2)3/h15-16,23-24H,4-12,17-18H2,1-3H3
InChIKeyHDODRGBEOLLSSS-UHFFFAOYSA-N
XLogP4.72
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.58
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]-N-methylcarbamate
CID 22407196
tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]carbamate
CID 19424755
5-undec-1-ynylthiophene-2-carbaldehyde
CID 18373132
tert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid
CID 18372965
N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide
CID 18372931
1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea
CID 67741925
1,2-bis(oct-1-ynyl)benzene
CID 11087701
heptadec-8-yn-1-ol
CID 10491053
tetradec-5-yn-1-ol
CID 15730841
2-pent-1-ynyl-5-propan-2-ylthiophene
CID 129208121
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
CID 63960348
ethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate
CID 15342122

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-1-(5-dodec-1-ynylthiophen-2-yl)propane-1,3-diol?
The IUPAC name of 1-(dimethylamino)-1-(5-dodec-1-ynylthiophen-2-yl)propane-1,3-diol (CID 19424748) is 1-(dimethylamino)-1-(5-dodec-1-ynylthiophen-2-yl)propane-1,3-diol.
What is the SMILES notation for 1-(dimethylamino)-1-(5-dodec-1-ynylthiophen-2-yl)propane-1,3-diol?
The canonical SMILES for 1-(dimethylamino)-1-(5-dodec-1-ynylthiophen-2-yl)propane-1,3-diol is CCCCCCCCCCC#Cc1ccc(C(O)(CCO)N(C)C)s1.
What is the InChIKey of 1-(dimethylamino)-1-(5-dodec-1-ynylthiophen-2-yl)propane-1,3-diol?
The InChIKey is HDODRGBEOLLSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2S/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-16-20(25-19)21(24,17-18-23)22(2)3/h15-16,23-24H,4-12,17-18H2,1-3H3.
What are the key properties of 1-(dimethylamino)-1-(5-dodec-1-ynylthiophen-2-yl)propane-1,3-diol?
1-(dimethylamino)-1-(5-dodec-1-ynylthiophen-2-yl)propane-1,3-diol has a molecular weight of 365.58 g/mol, XLogP of 4.72, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-1-(5-dodec-1-ynylthiophen-2-yl)propane-1,3-diol is sourced from PubChem (CID 19424748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).