(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium

C23H49O3S+ — CID 23240769

IUPAC(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium
SMILESCCCCCCCCCCCCCCCCOCC(C[S+](C)CCO)OC
InChIInChI=1S/C23H49O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21-23(25-2)22-27(3)20-18-24/h23-24H,4-22H2,1-3H3/q+1
InChIKeyJANPNZJIZSUAAQ-UHFFFAOYSA-N
MW405.71 g/mol
LogP5.74
Rot. Bonds22

About (3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium

(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium (PubChem CID 23240769) has the molecular formula C23H49O3S+ and a molecular weight of 405.71 g/mol. Its IUPAC name is (3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium.

Molecular Properties

Compound Name(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium
PubChem CID23240769
Molecular FormulaC23H49O3S+
Molecular Weight405.71 g/mol
Exact Mass405.34
IUPAC Name(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium
SMILESCCCCCCCCCCCCCCCCOCC(C[S+](C)CCO)OC
InChIInChI=1S/C23H49O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21-23(25-2)22-27(3)20-18-24/h23-24H,4-22H2,1-3H3/q+1
InChIKeyJANPNZJIZSUAAQ-UHFFFAOYSA-N
XLogP5.74
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.71
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium?
The IUPAC name of (3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium (CID 23240769) is (3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium.
What is the SMILES notation for (3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium?
The canonical SMILES for (3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium is CCCCCCCCCCCCCCCCOCC(C[S+](C)CCO)OC.
What is the InChIKey of (3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium?
The InChIKey is JANPNZJIZSUAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21-23(25-2)22-27(3)20-18-24/h23-24H,4-22H2,1-3H3/q+1.
What are the key properties of (3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium?
(3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium has a molecular weight of 405.71 g/mol, XLogP of 5.74, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium is sourced from PubChem (CID 23240769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).