4-[2-(4-methoxyphenyl)ethynyl]-1-octadecylpyridin-1-ium bromide

C32H48BrNO — CID 158707807

IUPAC4-[2-(4-methoxyphenyl)ethynyl]-1-octadecylpyridin-1-ium bromide
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(C#Cc2ccc(OC)cc2)cc1.[Br-]
InChIInChI=1S/C32H48NO.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-33-28-25-31(26-29-33)20-19-30-21-23-32(34-2)24-22-30;/h21-26,28-29H,3-18,27H2,1-2H3;1H/q+1;/p-1
InChIKeyRQHVZHLVJCPBQI-UHFFFAOYSA-M
MW542.65 g/mol
LogP5.65
Rot. Bonds18

About 4-[2-(4-methoxyphenyl)ethynyl]-1-octadecylpyridin-1-ium bromide

4-[2-(4-methoxyphenyl)ethynyl]-1-octadecylpyridin-1-ium bromide (PubChem CID 158707807) has the molecular formula C32H48BrNO and a molecular weight of 542.65 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)ethynyl]-1-octadecylpyridin-1-ium bromide.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)ethynyl]-1-octadecylpyridin-1-ium bromide
PubChem CID158707807
Molecular FormulaC32H48BrNO
Molecular Weight542.65 g/mol
Exact Mass541.29
IUPAC Name4-[2-(4-methoxyphenyl)ethynyl]-1-octadecylpyridin-1-ium bromide
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(C#Cc2ccc(OC)cc2)cc1.[Br-]
InChIInChI=1S/C32H48NO.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-33-28-25-31(26-29-33)20-19-30-21-23-32(34-2)24-22-30;/h21-26,28-29H,3-18,27H2,1-2H3;1H/q+1;/p-1
InChIKeyRQHVZHLVJCPBQI-UHFFFAOYSA-M
XLogP5.65
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 55.65
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 613607
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629
1-methoxy-4-(3-propylheptadec-1-ynyl)benzene
CID 173120920
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-deca-1,3-diynyl-4-methoxybenzene
CID 11172515
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-methoxy-4-tetradecoxybenzene
CID 91712423
1-decylpyridin-1-ium-4-amine bromide
CID 44656372
1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide
CID 19067619
4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline
CID 88596578
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)ethynyl]-1-octadecylpyridin-1-ium bromide?
The IUPAC name of 4-[2-(4-methoxyphenyl)ethynyl]-1-octadecylpyridin-1-ium bromide (CID 158707807) is 4-[2-(4-methoxyphenyl)ethynyl]-1-octadecylpyridin-1-ium bromide.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)ethynyl]-1-octadecylpyridin-1-ium bromide?
The canonical SMILES for 4-[2-(4-methoxyphenyl)ethynyl]-1-octadecylpyridin-1-ium bromide is CCCCCCCCCCCCCCCCCC[n+]1ccc(C#Cc2ccc(OC)cc2)cc1.[Br-].
What is the InChIKey of 4-[2-(4-methoxyphenyl)ethynyl]-1-octadecylpyridin-1-ium bromide?
The InChIKey is RQHVZHLVJCPBQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H48NO.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-33-28-25-31(26-29-33)20-19-30-21-23-32(34-2)24-22-30;/h21-26,28-29H,3-18,27H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-[2-(4-methoxyphenyl)ethynyl]-1-octadecylpyridin-1-ium bromide?
4-[2-(4-methoxyphenyl)ethynyl]-1-octadecylpyridin-1-ium bromide has a molecular weight of 542.65 g/mol, XLogP of 5.65, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)ethynyl]-1-octadecylpyridin-1-ium bromide is sourced from PubChem (CID 158707807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).