2-(2-methoxy-5-methylphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]azanium

C16H22NOS+ — CID 8851252

IUPAC2-(2-methoxy-5-methylphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]azanium
SMILESCOc1ccc(C)cc1CC[NH2+]Cc1ccc(C)s1
InChIInChI=1S/C16H21NOS/c1-12-4-7-16(18-3)14(10-12)8-9-17-11-15-6-5-13(2)19-15/h4-7,10,17H,8-9,11H2,1-3H3/p+1
InChIKeyDPSIDMBJCJODHS-UHFFFAOYSA-O
MW276.43 g/mol
LogP2.68
Rot. Bonds6

About 2-(2-methoxy-5-methylphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]azanium

2-(2-methoxy-5-methylphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]azanium (PubChem CID 8851252) has the molecular formula C16H22NOS+ and a molecular weight of 276.43 g/mol. Its IUPAC name is 2-(2-methoxy-5-methylphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name2-(2-methoxy-5-methylphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]azanium
PubChem CID8851252
Molecular FormulaC16H22NOS+
Molecular Weight276.43 g/mol
Exact Mass276.14
IUPAC Name2-(2-methoxy-5-methylphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]azanium
SMILESCOc1ccc(C)cc1CC[NH2+]Cc1ccc(C)s1
InChIInChI=1S/C16H21NOS/c1-12-4-7-16(18-3)14(10-12)8-9-17-11-15-6-5-13(2)19-15/h4-7,10,17H,8-9,11H2,1-3H3/p+1
InChIKeyDPSIDMBJCJODHS-UHFFFAOYSA-O
XLogP2.68
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-methylphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]azanium?
The IUPAC name of 2-(2-methoxy-5-methylphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]azanium (CID 8851252) is 2-(2-methoxy-5-methylphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]azanium.
What is the SMILES notation for 2-(2-methoxy-5-methylphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]azanium?
The canonical SMILES for 2-(2-methoxy-5-methylphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]azanium is COc1ccc(C)cc1CC[NH2+]Cc1ccc(C)s1.
What is the InChIKey of 2-(2-methoxy-5-methylphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]azanium?
The InChIKey is DPSIDMBJCJODHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21NOS/c1-12-4-7-16(18-3)14(10-12)8-9-17-11-15-6-5-13(2)19-15/h4-7,10,17H,8-9,11H2,1-3H3/p+1.
What are the key properties of 2-(2-methoxy-5-methylphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]azanium?
2-(2-methoxy-5-methylphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]azanium has a molecular weight of 276.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-methylphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]azanium is sourced from PubChem (CID 8851252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).