decyl 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate

C28H39N2O3+ — CID 3092514

IUPACdecyl 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate
SMILESCCCCCCCCCCOC(=O)Cn1c(COc2cccc(C)c2)[n+](C)c2ccccc21
InChIInChI=1S/C28H39N2O3/c1-4-5-6-7-8-9-10-13-19-32-28(31)21-30-26-18-12-11-17-25(26)29(3)27(30)22-33-24-16-14-15-23(2)20-24/h11-12,14-18,20H,4-10,13,19,21-22H2,1-3H3/q+1
InChIKeyOLBHSOXHEMBKTO-UHFFFAOYSA-N
MW451.63 g/mol
LogP6.04
Rot. Bonds14

About decyl 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate

decyl 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate (PubChem CID 3092514) has the molecular formula C28H39N2O3+ and a molecular weight of 451.63 g/mol. Its IUPAC name is decyl 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate.

Molecular Properties

Compound Namedecyl 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate
PubChem CID3092514
Molecular FormulaC28H39N2O3+
Molecular Weight451.63 g/mol
Exact Mass451.30
IUPAC Namedecyl 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate
SMILESCCCCCCCCCCOC(=O)Cn1c(COc2cccc(C)c2)[n+](C)c2ccccc21
InChIInChI=1S/C28H39N2O3/c1-4-5-6-7-8-9-10-13-19-32-28(31)21-30-26-18-12-11-17-25(26)29(3)27(30)22-33-24-16-14-15-23(2)20-24/h11-12,14-18,20H,4-10,13,19,21-22H2,1-3H3/q+1
InChIKeyOLBHSOXHEMBKTO-UHFFFAOYSA-N
XLogP6.04
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

decyl 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate chloride
CID 23724249
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate
CID 129374865
ethyl 2-[2-[4-(3-methylphenoxy)butoxy]carbazol-9-yl]acetate
CID 91559387
2-methoxyethyl 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate
CID 129230546
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
CID 91707177
ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
CID 3560881
heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate
CID 91704175

Frequently Asked Questions

What is the IUPAC name of decyl 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate?
The IUPAC name of decyl 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate (CID 3092514) is decyl 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate.
What is the SMILES notation for decyl 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate?
The canonical SMILES for decyl 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate is CCCCCCCCCCOC(=O)Cn1c(COc2cccc(C)c2)[n+](C)c2ccccc21.
What is the InChIKey of decyl 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate?
The InChIKey is OLBHSOXHEMBKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N2O3/c1-4-5-6-7-8-9-10-13-19-32-28(31)21-30-26-18-12-11-17-25(26)29(3)27(30)22-33-24-16-14-15-23(2)20-24/h11-12,14-18,20H,4-10,13,19,21-22H2,1-3H3/q+1.
What are the key properties of decyl 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate?
decyl 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate has a molecular weight of 451.63 g/mol, XLogP of 6.04, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate is sourced from PubChem (CID 3092514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).