4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol

C16H26NO3+ — CID 6940243

IUPAC4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol
SMILESCOc1cc(C[NH+]2CCCCCCC2)cc(OC)c1O
InChIInChI=1S/C16H25NO3/c1-19-14-10-13(11-15(20-2)16(14)18)12-17-8-6-4-3-5-7-9-17/h10-11,18H,3-9,12H2,1-2H3/p+1
InChIKeyGJDBORDVUDWGCC-UHFFFAOYSA-O
MW280.39 g/mol
LogP1.76
Rot. Bonds4

About 4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol

4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol (PubChem CID 6940243) has the molecular formula C16H26NO3+ and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol
PubChem CID6940243
Molecular FormulaC16H26NO3+
Molecular Weight280.39 g/mol
Exact Mass280.19
IUPAC Name4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol
SMILESCOc1cc(C[NH+]2CCCCCCC2)cc(OC)c1O
InChIInChI=1S/C16H25NO3/c1-19-14-10-13(11-15(20-2)16(14)18)12-17-8-6-4-3-5-7-9-17/h10-11,18H,3-9,12H2,1-2H3/p+1
InChIKeyGJDBORDVUDWGCC-UHFFFAOYSA-O
XLogP1.76
TPSA43.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dimethoxy-4-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol
CID 4743097
4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol
CID 7028467
(3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide
CID 7439106
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol
CID 6961942
2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol
CID 4755696
4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate
CID 7439306
4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol
CID 7112025
4-[(cyclohexylamino)methyl]-2,6-dimethoxyphenol
CID 28609983
4-[(dimethylamino)methyl]-2,6-dimethoxyphenol
CID 10066574
4-(chloromethyl)-2,6-dimethoxyphenol
CID 86126298
2-bromo-6-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
CID 7446386

Frequently Asked Questions

What is the IUPAC name of 4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol?
The IUPAC name of 4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol (CID 6940243) is 4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol.
What is the SMILES notation for 4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol?
The canonical SMILES for 4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol is COc1cc(C[NH+]2CCCCCCC2)cc(OC)c1O.
What is the InChIKey of 4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol?
The InChIKey is GJDBORDVUDWGCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25NO3/c1-19-14-10-13(11-15(20-2)16(14)18)12-17-8-6-4-3-5-7-9-17/h10-11,18H,3-9,12H2,1-2H3/p+1.
What are the key properties of 4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol?
4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol has a molecular weight of 280.39 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol is sourced from PubChem (CID 6940243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).