trimethyl-[2-[2-(4-octadecoxy-3-pyrimidin-2-yloxybutyl)sulfinylethoxy]ethyl]azanium chloride

C33H64ClN3O4S — CID 19901081

IUPACtrimethyl-[2-[2-(4-octadecoxy-3-pyrimidin-2-yloxybutyl)sulfinylethoxy]ethyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCCOCC(CCS(=O)CCOCC[N+](C)(C)C)Oc1ncccn1.[Cl-]
InChIInChI=1S/C33H64N3O4S.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-39-31-32(40-33-34-23-21-24-35-33)22-29-41(37)30-28-38-27-25-36(2,3)4;/h21,23-24,32H,5-20,22,25-31H2,1-4H3;1H/q+1;/p-1
InChIKeyBCQJFYKLALQLIV-UHFFFAOYSA-M
MW634.41 g/mol
LogP4.37
Rot. Bonds30

About trimethyl-[2-[2-(4-octadecoxy-3-pyrimidin-2-yloxybutyl)sulfinylethoxy]ethyl]azanium chloride

trimethyl-[2-[2-(4-octadecoxy-3-pyrimidin-2-yloxybutyl)sulfinylethoxy]ethyl]azanium chloride (PubChem CID 19901081) has the molecular formula C33H64ClN3O4S and a molecular weight of 634.41 g/mol. Its IUPAC name is trimethyl-[2-[2-(4-octadecoxy-3-pyrimidin-2-yloxybutyl)sulfinylethoxy]ethyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[2-[2-(4-octadecoxy-3-pyrimidin-2-yloxybutyl)sulfinylethoxy]ethyl]azanium chloride
PubChem CID19901081
Molecular FormulaC33H64ClN3O4S
Molecular Weight634.41 g/mol
Exact Mass633.43
IUPAC Nametrimethyl-[2-[2-(4-octadecoxy-3-pyrimidin-2-yloxybutyl)sulfinylethoxy]ethyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCCOCC(CCS(=O)CCOCC[N+](C)(C)C)Oc1ncccn1.[Cl-]
InChIInChI=1S/C33H64N3O4S.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-39-31-32(40-33-34-23-21-24-35-33)22-29-41(37)30-28-38-27-25-36(2,3)4;/h21,23-24,32H,5-20,22,25-31H2,1-4H3;1H/q+1;/p-1
InChIKeyBCQJFYKLALQLIV-UHFFFAOYSA-M
XLogP4.37
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfinylethoxy]ethoxy]ethyl]azanium chloride
CID 19901102
trimethyl-[2-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfinylethoxy]ethoxy]ethyl]azanium
CID 19901103
trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfanylethoxy]ethyl]azanium chloride
CID 67913553
trimethyl-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]azanium chloride
CID 67913582
2-[1-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethylsulfinyl]-3-octadecoxypropan-2-yl]oxypyrimidine chloride
CID 19901003
2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfinylpropoxy]propyl]-1,3-thiazole
CID 67913573
1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane
CID 14172770
trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-4-yloxypropoxy)ethoxy]ethyl]azanium chloride
CID 15058573
6-[5-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpentoxy]hexane-1-sulfonic acid
CID 54374245
trimethyl(2-octoxyethyl)azanium bromide
CID 158985306
1-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropoxy)ethoxy]ethyl]pyridin-1-ium-3-carboxylic acid
CID 15058564
2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole
CID 67913546

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[2-(4-octadecoxy-3-pyrimidin-2-yloxybutyl)sulfinylethoxy]ethyl]azanium chloride?
The IUPAC name of trimethyl-[2-[2-(4-octadecoxy-3-pyrimidin-2-yloxybutyl)sulfinylethoxy]ethyl]azanium chloride (CID 19901081) is trimethyl-[2-[2-(4-octadecoxy-3-pyrimidin-2-yloxybutyl)sulfinylethoxy]ethyl]azanium chloride.
What is the SMILES notation for trimethyl-[2-[2-(4-octadecoxy-3-pyrimidin-2-yloxybutyl)sulfinylethoxy]ethyl]azanium chloride?
The canonical SMILES for trimethyl-[2-[2-(4-octadecoxy-3-pyrimidin-2-yloxybutyl)sulfinylethoxy]ethyl]azanium chloride is CCCCCCCCCCCCCCCCCCOCC(CCS(=O)CCOCC[N+](C)(C)C)Oc1ncccn1.[Cl-].
What is the InChIKey of trimethyl-[2-[2-(4-octadecoxy-3-pyrimidin-2-yloxybutyl)sulfinylethoxy]ethyl]azanium chloride?
The InChIKey is BCQJFYKLALQLIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H64N3O4S.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-39-31-32(40-33-34-23-21-24-35-33)22-29-41(37)30-28-38-27-25-36(2,3)4;/h21,23-24,32H,5-20,22,25-31H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[2-[2-(4-octadecoxy-3-pyrimidin-2-yloxybutyl)sulfinylethoxy]ethyl]azanium chloride?
trimethyl-[2-[2-(4-octadecoxy-3-pyrimidin-2-yloxybutyl)sulfinylethoxy]ethyl]azanium chloride has a molecular weight of 634.41 g/mol, XLogP of 4.37, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[2-(4-octadecoxy-3-pyrimidin-2-yloxybutyl)sulfinylethoxy]ethyl]azanium chloride is sourced from PubChem (CID 19901081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).