decyl 2-[2-[(2-methoxyphenoxy)methyl]-3-methylbenzimidazol-3-ium-1-yl]acetate chloride

C28H39ClN2O4 — CID 18593578

IUPACdecyl 2-[2-[(2-methoxyphenoxy)methyl]-3-methylbenzimidazol-3-ium-1-yl]acetate chloride
SMILESCCCCCCCCCCOC(=O)Cn1c(COc2ccccc2OC)[n+](C)c2ccccc21.[Cl-]
InChIInChI=1S/C28H39N2O4.ClH/c1-4-5-6-7-8-9-10-15-20-33-28(31)21-30-24-17-12-11-16-23(24)29(2)27(30)22-34-26-19-14-13-18-25(26)32-3;/h11-14,16-19H,4-10,15,20-22H2,1-3H3;1H/q+1;/p-1
InChIKeyDDSSIUPXUZSXDB-UHFFFAOYSA-M
MW503.08 g/mol
LogP2.74
Rot. Bonds15

About decyl 2-[2-[(2-methoxyphenoxy)methyl]-3-methylbenzimidazol-3-ium-1-yl]acetate chloride

decyl 2-[2-[(2-methoxyphenoxy)methyl]-3-methylbenzimidazol-3-ium-1-yl]acetate chloride (PubChem CID 18593578) has the molecular formula C28H39ClN2O4 and a molecular weight of 503.08 g/mol. Its IUPAC name is decyl 2-[2-[(2-methoxyphenoxy)methyl]-3-methylbenzimidazol-3-ium-1-yl]acetate chloride.

Molecular Properties

Compound Namedecyl 2-[2-[(2-methoxyphenoxy)methyl]-3-methylbenzimidazol-3-ium-1-yl]acetate chloride
PubChem CID18593578
Molecular FormulaC28H39ClN2O4
Molecular Weight503.08 g/mol
Exact Mass502.26
IUPAC Namedecyl 2-[2-[(2-methoxyphenoxy)methyl]-3-methylbenzimidazol-3-ium-1-yl]acetate chloride
SMILESCCCCCCCCCCOC(=O)Cn1c(COc2ccccc2OC)[n+](C)c2ccccc21.[Cl-]
InChIInChI=1S/C28H39N2O4.ClH/c1-4-5-6-7-8-9-10-15-20-33-28(31)21-30-24-17-12-11-16-23(24)29(2)27(30)22-34-26-19-14-13-18-25(26)32-3;/h11-14,16-19H,4-10,15,20-22H2,1-3H3;1H/q+1;/p-1
InChIKeyDDSSIUPXUZSXDB-UHFFFAOYSA-M
XLogP2.74
TPSA53.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.08
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of decyl 2-[2-[(2-methoxyphenoxy)methyl]-3-methylbenzimidazol-3-ium-1-yl]acetate chloride?
The IUPAC name of decyl 2-[2-[(2-methoxyphenoxy)methyl]-3-methylbenzimidazol-3-ium-1-yl]acetate chloride (CID 18593578) is decyl 2-[2-[(2-methoxyphenoxy)methyl]-3-methylbenzimidazol-3-ium-1-yl]acetate chloride.
What is the SMILES notation for decyl 2-[2-[(2-methoxyphenoxy)methyl]-3-methylbenzimidazol-3-ium-1-yl]acetate chloride?
The canonical SMILES for decyl 2-[2-[(2-methoxyphenoxy)methyl]-3-methylbenzimidazol-3-ium-1-yl]acetate chloride is CCCCCCCCCCOC(=O)Cn1c(COc2ccccc2OC)[n+](C)c2ccccc21.[Cl-].
What is the InChIKey of decyl 2-[2-[(2-methoxyphenoxy)methyl]-3-methylbenzimidazol-3-ium-1-yl]acetate chloride?
The InChIKey is DDSSIUPXUZSXDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H39N2O4.ClH/c1-4-5-6-7-8-9-10-15-20-33-28(31)21-30-24-17-12-11-16-23(24)29(2)27(30)22-34-26-19-14-13-18-25(26)32-3;/h11-14,16-19H,4-10,15,20-22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of decyl 2-[2-[(2-methoxyphenoxy)methyl]-3-methylbenzimidazol-3-ium-1-yl]acetate chloride?
decyl 2-[2-[(2-methoxyphenoxy)methyl]-3-methylbenzimidazol-3-ium-1-yl]acetate chloride has a molecular weight of 503.08 g/mol, XLogP of 2.74, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[2-[(2-methoxyphenoxy)methyl]-3-methylbenzimidazol-3-ium-1-yl]acetate chloride is sourced from PubChem (CID 18593578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).