1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium bromide

C26H40BrNO — CID 45048366

IUPAC1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium bromide
SMILESCCCCCc1ccc(OCCCC[n+]2cccc(C)c2)c(CCCCC)c1.[Br-]
InChIInChI=1S/C26H40NO.BrH/c1-4-6-8-14-24-16-17-26(25(21-24)15-9-7-5-2)28-20-11-10-18-27-19-12-13-23(3)22-27;/h12-13,16-17,19,21-22H,4-11,14-15,18,20H2,1-3H3;1H/q+1;/p-1
InChIKeyFFGRJTQZPFNQLB-UHFFFAOYSA-M
MW462.52 g/mol
LogP3.61
Rot. Bonds14

About 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium bromide

1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium bromide (PubChem CID 45048366) has the molecular formula C26H40BrNO and a molecular weight of 462.52 g/mol. Its IUPAC name is 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium bromide.

Molecular Properties

Compound Name1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium bromide
PubChem CID45048366
Molecular FormulaC26H40BrNO
Molecular Weight462.52 g/mol
Exact Mass461.23
IUPAC Name1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium bromide
SMILESCCCCCc1ccc(OCCCC[n+]2cccc(C)c2)c(CCCCC)c1.[Br-]
InChIInChI=1S/C26H40NO.BrH/c1-4-6-8-14-24-16-17-26(25(21-24)15-9-7-5-2)28-20-11-10-18-27-19-12-13-23(3)22-27;/h12-13,16-17,19,21-22H,4-11,14-15,18,20H2,1-3H3;1H/q+1;/p-1
InChIKeyFFGRJTQZPFNQLB-UHFFFAOYSA-M
XLogP3.61
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.61
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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Related Compounds

1-[4-(2,4-dipentylphenoxy)butyl]-5-ethyl-2-methylpyridin-1-ium bromide
CID 45046319
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
4-(2,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315249
4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
CID 101315717
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium
CID 24781977
1,4-bis(4-bromobutyl)benzene;3-methyl-1-[4-[4-[4-(3-methylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium
CID 162166824
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
1-nonadecyl-3-octylpyridin-1-ium
CID 69390200

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium bromide?
The IUPAC name of 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium bromide (CID 45048366) is 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium bromide.
What is the SMILES notation for 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium bromide?
The canonical SMILES for 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium bromide is CCCCCc1ccc(OCCCC[n+]2cccc(C)c2)c(CCCCC)c1.[Br-].
What is the InChIKey of 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium bromide?
The InChIKey is FFGRJTQZPFNQLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H40NO.BrH/c1-4-6-8-14-24-16-17-26(25(21-24)15-9-7-5-2)28-20-11-10-18-27-19-12-13-23(3)22-27;/h12-13,16-17,19,21-22H,4-11,14-15,18,20H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium bromide?
1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium bromide has a molecular weight of 462.52 g/mol, XLogP of 3.61, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium bromide is sourced from PubChem (CID 45048366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).