benzene;dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium;chloride

C21H26ClNOS — CID 87318338

IUPACbenzene;dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium;chloride
SMILESC[N+](C)(CCOc1ccccc1)Cc1cccs1.[Cl-].c1ccccc1
InChIInChI=1S/C15H20NOS.C6H6.ClH/c1-16(2,13-15-9-6-12-18-15)10-11-17-14-7-4-3-5-8-14;1-2-4-6-5-3-1;/h3-9,12H,10-11,13H2,1-2H3;1-6H;1H/q+1;;/p-1
InChIKeyINTXNUFBJAIGRZ-UHFFFAOYSA-M
MW375.97 g/mol
LogP2.09
Rot. Bonds6

About benzene;dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium;chloride

benzene;dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium;chloride (PubChem CID 87318338) has the molecular formula C21H26ClNOS and a molecular weight of 375.97 g/mol. Its IUPAC name is benzene;dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium;chloride.

Molecular Properties

Compound Namebenzene;dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium;chloride
PubChem CID87318338
Molecular FormulaC21H26ClNOS
Molecular Weight375.97 g/mol
Exact Mass375.14
IUPAC Namebenzene;dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium;chloride
SMILESC[N+](C)(CCOc1ccccc1)Cc1cccs1.[Cl-].c1ccccc1
InChIInChI=1S/C15H20NOS.C6H6.ClH/c1-16(2,13-15-9-6-12-18-15)10-11-17-14-7-4-3-5-8-14;1-2-4-6-5-3-1;/h3-9,12H,10-11,13H2,1-2H3;1-6H;1H/q+1;;/p-1
InChIKeyINTXNUFBJAIGRZ-UHFFFAOYSA-M
XLogP2.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.97
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[5-[hydroxy(dithiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide
CID 87727028
dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide
CID 175368391
dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride
CID 25008457
(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium
CID 155656966
benzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride
CID 161190016
hydroxymethyl-dimethyl-[2-(4-phenyldiazenylphenoxy)ethyl]azanium
CID 101235001
dimethyl-[2-(2-phenoxyethoxy)ethyl]-prop-2-enylazanium chloride
CID 67900173
1-methyl-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)urea
CID 134056756
2-[2-(4-iodophenoxy)ethyl]thiophene
CID 63775309
benzyl-dimethyl-(2-naphthalen-2-yloxyethyl)azanium;tetraphenylboranuide
CID 19890495
N-methyl-2-phenoxy-N-(thiophen-2-ylmethyl)acetamide
CID 78762396
2-[2-(3-ethylphenoxy)ethyl]thiophene
CID 64764928

Frequently Asked Questions

What is the IUPAC name of benzene;dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium;chloride?
The IUPAC name of benzene;dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium;chloride (CID 87318338) is benzene;dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium;chloride.
What is the SMILES notation for benzene;dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium;chloride?
The canonical SMILES for benzene;dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium;chloride is C[N+](C)(CCOc1ccccc1)Cc1cccs1.[Cl-].c1ccccc1.
What is the InChIKey of benzene;dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium;chloride?
The InChIKey is INTXNUFBJAIGRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20NOS.C6H6.ClH/c1-16(2,13-15-9-6-12-18-15)10-11-17-14-7-4-3-5-8-14;1-2-4-6-5-3-1;/h3-9,12H,10-11,13H2,1-2H3;1-6H;1H/q+1;;/p-1.
What are the key properties of benzene;dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium;chloride?
benzene;dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium;chloride has a molecular weight of 375.97 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium;chloride is sourced from PubChem (CID 87318338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).