4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol

C19H25BrN2O2+2 — CID 6961942

IUPAC4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1O
InChIInChI=1S/C19H23BrN2O2/c1-24-18-12-16(11-17(20)19(18)23)14-22-9-7-21(8-10-22)13-15-5-3-2-4-6-15/h2-6,11-12,23H,7-10,13-14H2,1H3/p+2
InChIKeyGBVWETTXONGVIH-UHFFFAOYSA-P
MW393.33 g/mol
LogP0.65
Rot. Bonds5

About 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol

4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol (PubChem CID 6961942) has the molecular formula C19H25BrN2O2+2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol.

Molecular Properties

Compound Name4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol
PubChem CID6961942
Molecular FormulaC19H25BrN2O2+2
Molecular Weight393.33 g/mol
Exact Mass392.11
IUPAC Name4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1O
InChIInChI=1S/C19H23BrN2O2/c1-24-18-12-16(11-17(20)19(18)23)14-22-9-7-21(8-10-22)13-15-5-3-2-4-6-15/h2-6,11-12,23H,7-10,13-14H2,1H3/p+2
InChIKeyGBVWETTXONGVIH-UHFFFAOYSA-P
XLogP0.65
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol
CID 7028467
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol
CID 6944123
2-bromo-6-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
CID 7446386
4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol
CID 6940243
1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4743388
2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol
CID 4755696
1-[(4-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755067
2,6-dimethoxy-4-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol
CID 4743097
1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
CID 6939901
1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755004
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate
CID 7446438
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334786

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol?
The IUPAC name of 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol (CID 6961942) is 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol.
What is the SMILES notation for 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol?
The canonical SMILES for 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol is COc1cc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc(Br)c1O.
What is the InChIKey of 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol?
The InChIKey is GBVWETTXONGVIH-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H23BrN2O2/c1-24-18-12-16(11-17(20)19(18)23)14-22-9-7-21(8-10-22)13-15-5-3-2-4-6-15/h2-6,11-12,23H,7-10,13-14H2,1H3/p+2.
What are the key properties of 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol?
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol has a molecular weight of 393.33 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol is sourced from PubChem (CID 6961942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).