N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethyl-4-methyl-1,3-thiazol-3-ium-2-amine iodide

C18H26IN3OS — CID 2730126

IUPACN-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethyl-4-methyl-1,3-thiazol-3-ium-2-amine iodide
SMILESCC[n+]1c(C)csc1Nc1ccc(N2CC(C)OC(C)C2)cc1.[I-]
InChIInChI=1S/C18H25N3OS.HI/c1-5-21-13(2)12-23-18(21)19-16-6-8-17(9-7-16)20-10-14(3)22-15(4)11-20;/h6-9,12,14-15H,5,10-11H2,1-4H3;1H
InChIKeyGXNTZMLLLSAZLC-UHFFFAOYSA-N
MW459.40 g/mol
LogP0.73
Rot. Bonds4

About N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethyl-4-methyl-1,3-thiazol-3-ium-2-amine iodide

N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethyl-4-methyl-1,3-thiazol-3-ium-2-amine iodide (PubChem CID 2730126) has the molecular formula C18H26IN3OS and a molecular weight of 459.40 g/mol. Its IUPAC name is N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethyl-4-methyl-1,3-thiazol-3-ium-2-amine iodide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethyl-4-methyl-1,3-thiazol-3-ium-2-amine iodide
PubChem CID2730126
Molecular FormulaC18H26IN3OS
Molecular Weight459.40 g/mol
Exact Mass459.08
IUPAC NameN-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethyl-4-methyl-1,3-thiazol-3-ium-2-amine iodide
SMILESCC[n+]1c(C)csc1Nc1ccc(N2CC(C)OC(C)C2)cc1.[I-]
InChIInChI=1S/C18H25N3OS.HI/c1-5-21-13(2)12-23-18(21)19-16-6-8-17(9-7-16)20-10-14(3)22-15(4)11-20;/h6-9,12,14-15H,5,10-11H2,1-4H3;1H
InChIKeyGXNTZMLLLSAZLC-UHFFFAOYSA-N
XLogP0.73
TPSA28.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethyl-4-methyl-1,3-thiazol-3-ium-2-amine iodide?
The IUPAC name of N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethyl-4-methyl-1,3-thiazol-3-ium-2-amine iodide (CID 2730126) is N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethyl-4-methyl-1,3-thiazol-3-ium-2-amine iodide.
What is the SMILES notation for N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethyl-4-methyl-1,3-thiazol-3-ium-2-amine iodide?
The canonical SMILES for N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethyl-4-methyl-1,3-thiazol-3-ium-2-amine iodide is CC[n+]1c(C)csc1Nc1ccc(N2CC(C)OC(C)C2)cc1.[I-].
What is the InChIKey of N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethyl-4-methyl-1,3-thiazol-3-ium-2-amine iodide?
The InChIKey is GXNTZMLLLSAZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS.HI/c1-5-21-13(2)12-23-18(21)19-16-6-8-17(9-7-16)20-10-14(3)22-15(4)11-20;/h6-9,12,14-15H,5,10-11H2,1-4H3;1H.
What are the key properties of N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethyl-4-methyl-1,3-thiazol-3-ium-2-amine iodide?
N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethyl-4-methyl-1,3-thiazol-3-ium-2-amine iodide has a molecular weight of 459.40 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-ethyl-4-methyl-1,3-thiazol-3-ium-2-amine iodide is sourced from PubChem (CID 2730126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).