6-[[4-[2-[2-[2-[2-[[1-[(3,4,5-trimethylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde

C32H46N6O5 — CID 176852088

IUPAC6-[[4-[2-[2-[2-[2-[[1-[(3,4,5-trimethylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde
SMILESCc1cc(Cn2cc(COCCOCCOCCOCCN3CCN(Cc4cccc(C=O)n4)CC3)nn2)cc(C)c1C
InChIInChI=1S/C32H46N6O5/c1-26-19-29(20-27(2)28(26)3)21-38-23-32(34-35-38)25-43-18-17-42-16-15-41-14-13-40-12-11-36-7-9-37(10-8-36)22-30-5-4-6-31(24-39)33-30/h4-6,19-20,23-24H,7-18,21-22,25H2,1-3H3
InChIKeySGCFKEYKXOOBEF-UHFFFAOYSA-N
MW594.76 g/mol
LogP2.84
Rot. Bonds19

About 6-[[4-[2-[2-[2-[2-[[1-[(3,4,5-trimethylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde

6-[[4-[2-[2-[2-[2-[[1-[(3,4,5-trimethylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde (PubChem CID 176852088) has the molecular formula C32H46N6O5 and a molecular weight of 594.76 g/mol. Its IUPAC name is 6-[[4-[2-[2-[2-[2-[[1-[(3,4,5-trimethylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-[[4-[2-[2-[2-[2-[[1-[(3,4,5-trimethylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde
PubChem CID176852088
Molecular FormulaC32H46N6O5
Molecular Weight594.76 g/mol
Exact Mass594.35
IUPAC Name6-[[4-[2-[2-[2-[2-[[1-[(3,4,5-trimethylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde
SMILESCc1cc(Cn2cc(COCCOCCOCCOCCN3CCN(Cc4cccc(C=O)n4)CC3)nn2)cc(C)c1C
InChIInChI=1S/C32H46N6O5/c1-26-19-29(20-27(2)28(26)3)21-38-23-32(34-35-38)25-43-18-17-42-16-15-41-14-13-40-12-11-36-7-9-37(10-8-36)22-30-5-4-6-31(24-39)33-30/h4-6,19-20,23-24H,7-18,21-22,25H2,1-3H3
InChIKeySGCFKEYKXOOBEF-UHFFFAOYSA-N
XLogP2.84
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[[4-[2-[2-[2-[2-[[1-[(3,4,5-trimethylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde with MolForge

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Related Compounds

6-[[4-[2-[2-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde
CID 176852090
1-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethyl]pyrrole-2,5-dione
CID 176852075
1-(2-phenylmethoxyethyl)triazole-4-carbaldehyde
CID 130537479
1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(3-methylphenyl)methyl]piperazine
CID 155804078
1-methyl-4-[[1-[(3-pyrazol-1-ylphenyl)methyl]triazol-4-yl]methyl]piperazine
CID 138056348
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-[2-[2-[(Z)-prop-1-enyl]peroxyethoxy]ethyl]triazole
CID 58559424
1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[(3,4,5-tridodecoxyphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione
CID 176852092
6-(triazol-1-ylmethyl)pyridine-2-carbaldehyde
CID 142404320
2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 146315804
4-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 158632737
1-[(3,5-dimethylphenyl)methyl]triazole-4-carbaldehyde
CID 66214567
4-[(1-benzyltriazol-4-yl)methoxy]-3-ethoxybenzaldehyde
CID 83525282

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-[2-[2-[2-[[1-[(3,4,5-trimethylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde?
The IUPAC name of 6-[[4-[2-[2-[2-[2-[[1-[(3,4,5-trimethylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde (CID 176852088) is 6-[[4-[2-[2-[2-[2-[[1-[(3,4,5-trimethylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde.
What is the SMILES notation for 6-[[4-[2-[2-[2-[2-[[1-[(3,4,5-trimethylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde?
The canonical SMILES for 6-[[4-[2-[2-[2-[2-[[1-[(3,4,5-trimethylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde is Cc1cc(Cn2cc(COCCOCCOCCOCCN3CCN(Cc4cccc(C=O)n4)CC3)nn2)cc(C)c1C.
What is the InChIKey of 6-[[4-[2-[2-[2-[2-[[1-[(3,4,5-trimethylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde?
The InChIKey is SGCFKEYKXOOBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O5/c1-26-19-29(20-27(2)28(26)3)21-38-23-32(34-35-38)25-43-18-17-42-16-15-41-14-13-40-12-11-36-7-9-37(10-8-36)22-30-5-4-6-31(24-39)33-30/h4-6,19-20,23-24H,7-18,21-22,25H2,1-3H3.
What are the key properties of 6-[[4-[2-[2-[2-[2-[[1-[(3,4,5-trimethylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde?
6-[[4-[2-[2-[2-[2-[[1-[(3,4,5-trimethylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde has a molecular weight of 594.76 g/mol, XLogP of 2.84, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-[2-[2-[2-[[1-[(3,4,5-trimethylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde is sourced from PubChem (CID 176852088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).