1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,3-dimethylpyridin-1-ium bromide

C27H42BrNO — CID 16681765

IUPAC1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,3-dimethylpyridin-1-ium bromide
SMILESCCC(C)(C)c1ccc(OCCCC[n+]2cccc(C)c2C)c(C(C)(C)CC)c1.[Br-]
InChIInChI=1S/C27H42NO.BrH/c1-9-26(5,6)23-15-16-25(24(20-23)27(7,8)10-2)29-19-12-11-17-28-18-13-14-21(3)22(28)4;/h13-16,18,20H,9-12,17,19H2,1-8H3;1H/q+1;/p-1
InChIKeyFECVABMYWNCYPV-UHFFFAOYSA-M
MW476.54 g/mol
LogP3.83
Rot. Bonds10

About 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,3-dimethylpyridin-1-ium bromide

1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,3-dimethylpyridin-1-ium bromide (PubChem CID 16681765) has the molecular formula C27H42BrNO and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,3-dimethylpyridin-1-ium bromide.

Molecular Properties

Compound Name1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,3-dimethylpyridin-1-ium bromide
PubChem CID16681765
Molecular FormulaC27H42BrNO
Molecular Weight476.54 g/mol
Exact Mass475.24
IUPAC Name1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,3-dimethylpyridin-1-ium bromide
SMILESCCC(C)(C)c1ccc(OCCCC[n+]2cccc(C)c2C)c(C(C)(C)CC)c1.[Br-]
InChIInChI=1S/C27H42NO.BrH/c1-9-26(5,6)23-15-16-25(24(20-23)27(7,8)10-2)29-19-12-11-17-28-18-13-14-21(3)22(28)4;/h13-16,18,20H,9-12,17,19H2,1-8H3;1H/q+1;/p-1
InChIKeyFECVABMYWNCYPV-UHFFFAOYSA-M
XLogP3.83
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,3-dimethylpyridin-1-ium bromide?
The IUPAC name of 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,3-dimethylpyridin-1-ium bromide (CID 16681765) is 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,3-dimethylpyridin-1-ium bromide.
What is the SMILES notation for 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,3-dimethylpyridin-1-ium bromide?
The canonical SMILES for 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,3-dimethylpyridin-1-ium bromide is CCC(C)(C)c1ccc(OCCCC[n+]2cccc(C)c2C)c(C(C)(C)CC)c1.[Br-].
What is the InChIKey of 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,3-dimethylpyridin-1-ium bromide?
The InChIKey is FECVABMYWNCYPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H42NO.BrH/c1-9-26(5,6)23-15-16-25(24(20-23)27(7,8)10-2)29-19-12-11-17-28-18-13-14-21(3)22(28)4;/h13-16,18,20H,9-12,17,19H2,1-8H3;1H/q+1;/p-1.
What are the key properties of 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,3-dimethylpyridin-1-ium bromide?
1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,3-dimethylpyridin-1-ium bromide has a molecular weight of 476.54 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,3-dimethylpyridin-1-ium bromide is sourced from PubChem (CID 16681765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).