3-(2-heptadecylicosyl)-1,3-thiazol-3-ium chloride

C40H78ClNS — CID 24812490

IUPAC3-(2-heptadecylicosyl)-1,3-thiazol-3-ium chloride
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)C[n+]1ccsc1.[Cl-]
InChIInChI=1S/C40H78NS.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(38-41-36-37-42-39-41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h36-37,39-40H,3-35,38H2,1-2H3;1H/q+1;/p-1
InChIKeyVKSQJOZVOJXYDM-UHFFFAOYSA-M
MW640.59 g/mol
LogP11.57
Rot. Bonds35

About 3-(2-heptadecylicosyl)-1,3-thiazol-3-ium chloride

3-(2-heptadecylicosyl)-1,3-thiazol-3-ium chloride (PubChem CID 24812490) has the molecular formula C40H78ClNS and a molecular weight of 640.59 g/mol. Its IUPAC name is 3-(2-heptadecylicosyl)-1,3-thiazol-3-ium chloride.

Molecular Properties

Compound Name3-(2-heptadecylicosyl)-1,3-thiazol-3-ium chloride
PubChem CID24812490
Molecular FormulaC40H78ClNS
Molecular Weight640.59 g/mol
Exact Mass639.55
IUPAC Name3-(2-heptadecylicosyl)-1,3-thiazol-3-ium chloride
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)C[n+]1ccsc1.[Cl-]
InChIInChI=1S/C40H78NS.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(38-41-36-37-42-39-41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h36-37,39-40H,3-35,38H2,1-2H3;1H/q+1;/p-1
InChIKeyVKSQJOZVOJXYDM-UHFFFAOYSA-M
XLogP11.57
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.59
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

3-octadecyl-1,3-thiazol-3-ium
CID 18183990
3-dodecyl-1,3-thiazol-3-ium
CID 4247499
3-(2-hexadecoxypropyl)-1,3-thiazol-3-ium bromide
CID 19965713
1-(2-hexyldecyl)-4-pyridin-1-ium-4-ylpyridin-1-ium dibromide
CID 67241741
6-pentyldocosane
CID 90762104
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504

Frequently Asked Questions

What is the IUPAC name of 3-(2-heptadecylicosyl)-1,3-thiazol-3-ium chloride?
The IUPAC name of 3-(2-heptadecylicosyl)-1,3-thiazol-3-ium chloride (CID 24812490) is 3-(2-heptadecylicosyl)-1,3-thiazol-3-ium chloride.
What is the SMILES notation for 3-(2-heptadecylicosyl)-1,3-thiazol-3-ium chloride?
The canonical SMILES for 3-(2-heptadecylicosyl)-1,3-thiazol-3-ium chloride is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)C[n+]1ccsc1.[Cl-].
What is the InChIKey of 3-(2-heptadecylicosyl)-1,3-thiazol-3-ium chloride?
The InChIKey is VKSQJOZVOJXYDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H78NS.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(38-41-36-37-42-39-41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h36-37,39-40H,3-35,38H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(2-heptadecylicosyl)-1,3-thiazol-3-ium chloride?
3-(2-heptadecylicosyl)-1,3-thiazol-3-ium chloride has a molecular weight of 640.59 g/mol, XLogP of 11.57, 35 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-heptadecylicosyl)-1,3-thiazol-3-ium chloride is sourced from PubChem (CID 24812490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).