[1-(5-bromo-6-methoxy-3-pyridinyl)ethyl-ethylamino]-tert-butyl-oxidosulfanium

C14H23BrN2O2S — CID 175485429

IUPAC[1-(5-bromo-6-methoxy-3-pyridinyl)ethyl-ethylamino]-tert-butyl-oxidosulfanium
SMILESCCN(C(C)c1cnc(OC)c(Br)c1)[S+]([O-])C(C)(C)C
InChIInChI=1S/C14H23BrN2O2S/c1-7-17(20(18)14(3,4)5)10(2)11-8-12(15)13(19-6)16-9-11/h8-10H,7H2,1-6H3
InChIKeyDUZHOIGJTHNOGW-UHFFFAOYSA-N
MW363.32 g/mol
LogP3.70
Rot. Bonds5

About [1-(5-bromo-6-methoxy-3-pyridinyl)ethyl-ethylamino]-tert-butyl-oxidosulfanium

[1-(5-bromo-6-methoxy-3-pyridinyl)ethyl-ethylamino]-tert-butyl-oxidosulfanium (PubChem CID 175485429) has the molecular formula C14H23BrN2O2S and a molecular weight of 363.32 g/mol. Its IUPAC name is [1-(5-bromo-6-methoxy-3-pyridinyl)ethyl-ethylamino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[1-(5-bromo-6-methoxy-3-pyridinyl)ethyl-ethylamino]-tert-butyl-oxidosulfanium
PubChem CID175485429
Molecular FormulaC14H23BrN2O2S
Molecular Weight363.32 g/mol
Exact Mass362.07
IUPAC Name[1-(5-bromo-6-methoxy-3-pyridinyl)ethyl-ethylamino]-tert-butyl-oxidosulfanium
SMILESCCN(C(C)c1cnc(OC)c(Br)c1)[S+]([O-])C(C)(C)C
InChIInChI=1S/C14H23BrN2O2S/c1-7-17(20(18)14(3,4)5)10(2)11-8-12(15)13(19-6)16-9-11/h8-10H,7H2,1-6H3
InChIKeyDUZHOIGJTHNOGW-UHFFFAOYSA-N
XLogP3.70
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-6-methoxy-3-pyridinyl)ethyl-ethylamino]-tert-butyl-oxidosulfanium?
The IUPAC name of [1-(5-bromo-6-methoxy-3-pyridinyl)ethyl-ethylamino]-tert-butyl-oxidosulfanium (CID 175485429) is [1-(5-bromo-6-methoxy-3-pyridinyl)ethyl-ethylamino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [1-(5-bromo-6-methoxy-3-pyridinyl)ethyl-ethylamino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [1-(5-bromo-6-methoxy-3-pyridinyl)ethyl-ethylamino]-tert-butyl-oxidosulfanium is CCN(C(C)c1cnc(OC)c(Br)c1)[S+]([O-])C(C)(C)C.
What is the InChIKey of [1-(5-bromo-6-methoxy-3-pyridinyl)ethyl-ethylamino]-tert-butyl-oxidosulfanium?
The InChIKey is DUZHOIGJTHNOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2S/c1-7-17(20(18)14(3,4)5)10(2)11-8-12(15)13(19-6)16-9-11/h8-10H,7H2,1-6H3.
What are the key properties of [1-(5-bromo-6-methoxy-3-pyridinyl)ethyl-ethylamino]-tert-butyl-oxidosulfanium?
[1-(5-bromo-6-methoxy-3-pyridinyl)ethyl-ethylamino]-tert-butyl-oxidosulfanium has a molecular weight of 363.32 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-6-methoxy-3-pyridinyl)ethyl-ethylamino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175485429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).