3-[1-[4-(2-butylphenyl)but-3-ynyl]pyridin-1-ium-3-yl]propan-1-ol bromide

C22H28BrNO — CID 24779954

IUPAC3-[1-[4-(2-butylphenyl)but-3-ynyl]pyridin-1-ium-3-yl]propan-1-ol bromide
SMILESCCCCc1ccccc1C#CCC[n+]1cccc(CCCO)c1.[Br-]
InChIInChI=1S/C22H28NO.BrH/c1-2-3-12-21-13-4-5-14-22(21)15-6-7-16-23-17-8-10-20(19-23)11-9-18-24;/h4-5,8,10,13-14,17,19,24H,2-3,7,9,11-12,16,18H2,1H3;1H/q+1;/p-1
InChIKeyUORDJECVJXTMPB-UHFFFAOYSA-M
MW402.38 g/mol
LogP0.69
Rot. Bonds8

About 3-[1-[4-(2-butylphenyl)but-3-ynyl]pyridin-1-ium-3-yl]propan-1-ol bromide

3-[1-[4-(2-butylphenyl)but-3-ynyl]pyridin-1-ium-3-yl]propan-1-ol bromide (PubChem CID 24779954) has the molecular formula C22H28BrNO and a molecular weight of 402.38 g/mol. Its IUPAC name is 3-[1-[4-(2-butylphenyl)but-3-ynyl]pyridin-1-ium-3-yl]propan-1-ol bromide.

Molecular Properties

Compound Name3-[1-[4-(2-butylphenyl)but-3-ynyl]pyridin-1-ium-3-yl]propan-1-ol bromide
PubChem CID24779954
Molecular FormulaC22H28BrNO
Molecular Weight402.38 g/mol
Exact Mass401.14
IUPAC Name3-[1-[4-(2-butylphenyl)but-3-ynyl]pyridin-1-ium-3-yl]propan-1-ol bromide
SMILESCCCCc1ccccc1C#CCC[n+]1cccc(CCCO)c1.[Br-]
InChIInChI=1S/C22H28NO.BrH/c1-2-3-12-21-13-4-5-14-22(21)15-6-7-16-23-17-8-10-20(19-23)11-9-18-24;/h4-5,8,10,13-14,17,19,24H,2-3,7,9,11-12,16,18H2,1H3;1H/q+1;/p-1
InChIKeyUORDJECVJXTMPB-UHFFFAOYSA-M
XLogP0.69
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[2-(4-butylphenyl)ethyl]pyridin-1-ium-3-yl]propan-1-ol
CID 70889060
3-butyl-1-[5-[2-[5-(3-butylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide
CID 24743015
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-butyl-1-heptylpyridin-1-ium
CID 69397498
3-butyl-1-octadecylpyridin-1-ium
CID 69394890
3-butyl-1-pentylpyridin-1-ium fluoride
CID 171571112
3-(1-benzylpyridin-1-ium-3-yl)propan-1-ol chloride
CID 24787457
1-butyl-3-pentylpyridin-1-ium
CID 11845919
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-octyl-1-undecylpyridin-1-ium
CID 69390098

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2-butylphenyl)but-3-ynyl]pyridin-1-ium-3-yl]propan-1-ol bromide?
The IUPAC name of 3-[1-[4-(2-butylphenyl)but-3-ynyl]pyridin-1-ium-3-yl]propan-1-ol bromide (CID 24779954) is 3-[1-[4-(2-butylphenyl)but-3-ynyl]pyridin-1-ium-3-yl]propan-1-ol bromide.
What is the SMILES notation for 3-[1-[4-(2-butylphenyl)but-3-ynyl]pyridin-1-ium-3-yl]propan-1-ol bromide?
The canonical SMILES for 3-[1-[4-(2-butylphenyl)but-3-ynyl]pyridin-1-ium-3-yl]propan-1-ol bromide is CCCCc1ccccc1C#CCC[n+]1cccc(CCCO)c1.[Br-].
What is the InChIKey of 3-[1-[4-(2-butylphenyl)but-3-ynyl]pyridin-1-ium-3-yl]propan-1-ol bromide?
The InChIKey is UORDJECVJXTMPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28NO.BrH/c1-2-3-12-21-13-4-5-14-22(21)15-6-7-16-23-17-8-10-20(19-23)11-9-18-24;/h4-5,8,10,13-14,17,19,24H,2-3,7,9,11-12,16,18H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-[1-[4-(2-butylphenyl)but-3-ynyl]pyridin-1-ium-3-yl]propan-1-ol bromide?
3-[1-[4-(2-butylphenyl)but-3-ynyl]pyridin-1-ium-3-yl]propan-1-ol bromide has a molecular weight of 402.38 g/mol, XLogP of 0.69, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2-butylphenyl)but-3-ynyl]pyridin-1-ium-3-yl]propan-1-ol bromide is sourced from PubChem (CID 24779954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).