1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride

C25H49ClOS — CID 175878712

IUPAC1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride
SMILESCCCCCCCCCCCCCCC(C)CCOCC[S+]1C=CCCC1.[Cl-]
InChIInChI=1S/C25H49OS.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-25(2)19-20-26-21-24-27-22-16-14-17-23-27;/h16,22,25H,3-15,17-21,23-24H2,1-2H3;1H/q+1;/p-1
InChIKeyNAYDUKFXCWRZPG-UHFFFAOYSA-M
MW433.19 g/mol
LogP5.05
Rot. Bonds19

About 1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride

1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride (PubChem CID 175878712) has the molecular formula C25H49ClOS and a molecular weight of 433.19 g/mol. Its IUPAC name is 1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride.

Molecular Properties

Compound Name1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride
PubChem CID175878712
Molecular FormulaC25H49ClOS
Molecular Weight433.19 g/mol
Exact Mass432.32
IUPAC Name1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride
SMILESCCCCCCCCCCCCCCC(C)CCOCC[S+]1C=CCCC1.[Cl-]
InChIInChI=1S/C25H49OS.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-25(2)19-20-26-21-24-27-22-16-14-17-23-27;/h16,22,25H,3-15,17-21,23-24H2,1-2H3;1H/q+1;/p-1
InChIKeyNAYDUKFXCWRZPG-UHFFFAOYSA-M
XLogP5.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.19
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride?
The IUPAC name of 1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride (CID 175878712) is 1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride.
What is the SMILES notation for 1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride?
The canonical SMILES for 1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride is CCCCCCCCCCCCCCC(C)CCOCC[S+]1C=CCCC1.[Cl-].
What is the InChIKey of 1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride?
The InChIKey is NAYDUKFXCWRZPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H49OS.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-25(2)19-20-26-21-24-27-22-16-14-17-23-27;/h16,22,25H,3-15,17-21,23-24H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride?
1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride has a molecular weight of 433.19 g/mol, XLogP of 5.05, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride is sourced from PubChem (CID 175878712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).