1-octadecoxy-3-(1,3-thiazol-3-ium-3-yl)propan-2-ol

C24H46NO2S+ — CID 19965953

IUPAC1-octadecoxy-3-(1,3-thiazol-3-ium-3-yl)propan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)C[n+]1ccsc1
InChIInChI=1S/C24H46NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27-22-24(26)21-25-18-20-28-23-25/h18,20,23-24,26H,2-17,19,21-22H2,1H3/q+1
InChIKeyUWTZNAZLUYOGRV-UHFFFAOYSA-N
MW412.70 g/mol
LogP6.67
Rot. Bonds21

About 1-octadecoxy-3-(1,3-thiazol-3-ium-3-yl)propan-2-ol

1-octadecoxy-3-(1,3-thiazol-3-ium-3-yl)propan-2-ol (PubChem CID 19965953) has the molecular formula C24H46NO2S+ and a molecular weight of 412.70 g/mol. Its IUPAC name is 1-octadecoxy-3-(1,3-thiazol-3-ium-3-yl)propan-2-ol.

Molecular Properties

Compound Name1-octadecoxy-3-(1,3-thiazol-3-ium-3-yl)propan-2-ol
PubChem CID19965953
Molecular FormulaC24H46NO2S+
Molecular Weight412.70 g/mol
Exact Mass412.32
IUPAC Name1-octadecoxy-3-(1,3-thiazol-3-ium-3-yl)propan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)C[n+]1ccsc1
InChIInChI=1S/C24H46NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27-22-24(26)21-25-18-20-28-23-25/h18,20,23-24,26H,2-17,19,21-22H2,1H3/q+1
InChIKeyUWTZNAZLUYOGRV-UHFFFAOYSA-N
XLogP6.67
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-octadecoxy-3-(1,3-thiazol-3-ium-3-yl)propan-2-ol?
The IUPAC name of 1-octadecoxy-3-(1,3-thiazol-3-ium-3-yl)propan-2-ol (CID 19965953) is 1-octadecoxy-3-(1,3-thiazol-3-ium-3-yl)propan-2-ol.
What is the SMILES notation for 1-octadecoxy-3-(1,3-thiazol-3-ium-3-yl)propan-2-ol?
The canonical SMILES for 1-octadecoxy-3-(1,3-thiazol-3-ium-3-yl)propan-2-ol is CCCCCCCCCCCCCCCCCCOCC(O)C[n+]1ccsc1.
What is the InChIKey of 1-octadecoxy-3-(1,3-thiazol-3-ium-3-yl)propan-2-ol?
The InChIKey is UWTZNAZLUYOGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27-22-24(26)21-25-18-20-28-23-25/h18,20,23-24,26H,2-17,19,21-22H2,1H3/q+1.
What are the key properties of 1-octadecoxy-3-(1,3-thiazol-3-ium-3-yl)propan-2-ol?
1-octadecoxy-3-(1,3-thiazol-3-ium-3-yl)propan-2-ol has a molecular weight of 412.70 g/mol, XLogP of 6.67, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecoxy-3-(1,3-thiazol-3-ium-3-yl)propan-2-ol is sourced from PubChem (CID 19965953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).