1,4-bis(bromomethyl)benzene;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde;1-methylpiperazine

C42H54Br2N4O6 — CID 159915119

IUPAC1,4-bis(bromomethyl)benzene;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde;1-methylpiperazine
SMILESBrCc1ccc(CBr)cc1.CN1CCNCC1.COc1cc(C=O)ccc1O.COc1cc(C=O)ccc1OCc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C21H26N2O3.C8H8Br2.C8H8O3.C5H12N2/c1-22-9-11-23(12-10-22)14-17-3-5-18(6-4-17)16-26-20-8-7-19(15-24)13-21(20)25-2;9-5-7-1-2-8(6-10)4-3-7;1-11-8-4-6(5-9)2-3-7(8)10;1-7-4-2-6-3-5-7/h3-8,13,15H,9-12,14,16H2,1-2H3;1-4H,5-6H2;2-5,10H,1H3;6H,2-5H2,1H3
InChIKeyNXRHIHDAYKKFMP-UHFFFAOYSA-N
MW870.72 g/mol
LogP7.05
Rot. Bonds11

About 1,4-bis(bromomethyl)benzene;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde;1-methylpiperazine

1,4-bis(bromomethyl)benzene;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde;1-methylpiperazine (PubChem CID 159915119) has the molecular formula C42H54Br2N4O6 and a molecular weight of 870.72 g/mol. Its IUPAC name is 1,4-bis(bromomethyl)benzene;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde;1-methylpiperazine.

Molecular Properties

Compound Name1,4-bis(bromomethyl)benzene;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde;1-methylpiperazine
PubChem CID159915119
Molecular FormulaC42H54Br2N4O6
Molecular Weight870.72 g/mol
Exact Mass868.24
IUPAC Name1,4-bis(bromomethyl)benzene;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde;1-methylpiperazine
SMILESBrCc1ccc(CBr)cc1.CN1CCNCC1.COc1cc(C=O)ccc1O.COc1cc(C=O)ccc1OCc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C21H26N2O3.C8H8Br2.C8H8O3.C5H12N2/c1-22-9-11-23(12-10-22)14-17-3-5-18(6-4-17)16-26-20-8-7-19(15-24)13-21(20)25-2;9-5-7-1-2-8(6-10)4-3-7;1-11-8-4-6(5-9)2-3-7(8)10;1-7-4-2-6-3-5-7/h3-8,13,15H,9-12,14,16H2,1-2H3;1-4H,5-6H2;2-5,10H,1H3;6H,2-5H2,1H3
InChIKeyNXRHIHDAYKKFMP-UHFFFAOYSA-N
XLogP7.05
TPSA103.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.72
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde
CID 143712184
3-methoxy-4-[[4-(1-piperazin-1-ylethyl)phenyl]methoxy]benzaldehyde
CID 88545957
4-hydroxy-3-[[3-methoxy-4-(methoxymethoxy)phenyl]methoxy]benzaldehyde
CID 150489508
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-methoxybenzaldehyde
CID 115969367
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
3-[(4-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 876941
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
3-methoxy-4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 82037764
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865
4-[[4-(hydroxymethoxy)phenyl]methoxy]-3-methoxybenzaldehyde
CID 168793636
CID 130345281
CID 130345281
4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde
CID 62018518

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(bromomethyl)benzene;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde;1-methylpiperazine?
The IUPAC name of 1,4-bis(bromomethyl)benzene;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde;1-methylpiperazine (CID 159915119) is 1,4-bis(bromomethyl)benzene;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde;1-methylpiperazine.
What is the SMILES notation for 1,4-bis(bromomethyl)benzene;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde;1-methylpiperazine?
The canonical SMILES for 1,4-bis(bromomethyl)benzene;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde;1-methylpiperazine is BrCc1ccc(CBr)cc1.CN1CCNCC1.COc1cc(C=O)ccc1O.COc1cc(C=O)ccc1OCc1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of 1,4-bis(bromomethyl)benzene;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde;1-methylpiperazine?
The InChIKey is NXRHIHDAYKKFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.C8H8Br2.C8H8O3.C5H12N2/c1-22-9-11-23(12-10-22)14-17-3-5-18(6-4-17)16-26-20-8-7-19(15-24)13-21(20)25-2;9-5-7-1-2-8(6-10)4-3-7;1-11-8-4-6(5-9)2-3-7(8)10;1-7-4-2-6-3-5-7/h3-8,13,15H,9-12,14,16H2,1-2H3;1-4H,5-6H2;2-5,10H,1H3;6H,2-5H2,1H3.
What are the key properties of 1,4-bis(bromomethyl)benzene;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde;1-methylpiperazine?
1,4-bis(bromomethyl)benzene;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde;1-methylpiperazine has a molecular weight of 870.72 g/mol, XLogP of 7.05, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(bromomethyl)benzene;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde;1-methylpiperazine is sourced from PubChem (CID 159915119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).