benzyl-[(1-benzylpyrrol-2-yl)methyl]-(3-methoxypropyl)azanium

C23H29N2O+ — CID 7327700

IUPACbenzyl-[(1-benzylpyrrol-2-yl)methyl]-(3-methoxypropyl)azanium
SMILESCOCCC[NH+](Cc1ccccc1)Cc1cccn1Cc1ccccc1
InChIInChI=1S/C23H28N2O/c1-26-17-9-15-24(18-21-10-4-2-5-11-21)20-23-14-8-16-25(23)19-22-12-6-3-7-13-22/h2-8,10-14,16H,9,15,17-20H2,1H3/p+1
InChIKeyLMPUFUKPXDQTAT-UHFFFAOYSA-O
MW349.50 g/mol
LogP3.16
Rot. Bonds10

About benzyl-[(1-benzylpyrrol-2-yl)methyl]-(3-methoxypropyl)azanium

benzyl-[(1-benzylpyrrol-2-yl)methyl]-(3-methoxypropyl)azanium (PubChem CID 7327700) has the molecular formula C23H29N2O+ and a molecular weight of 349.50 g/mol. Its IUPAC name is benzyl-[(1-benzylpyrrol-2-yl)methyl]-(3-methoxypropyl)azanium.

Molecular Properties

Compound Namebenzyl-[(1-benzylpyrrol-2-yl)methyl]-(3-methoxypropyl)azanium
PubChem CID7327700
Molecular FormulaC23H29N2O+
Molecular Weight349.50 g/mol
Exact Mass349.23
IUPAC Namebenzyl-[(1-benzylpyrrol-2-yl)methyl]-(3-methoxypropyl)azanium
SMILESCOCCC[NH+](Cc1ccccc1)Cc1cccn1Cc1ccccc1
InChIInChI=1S/C23H28N2O/c1-26-17-9-15-24(18-21-10-4-2-5-11-21)20-23-14-8-16-25(23)19-22-12-6-3-7-13-22/h2-8,10-14,16H,9,15,17-20H2,1H3/p+1
InChIKeyLMPUFUKPXDQTAT-UHFFFAOYSA-O
XLogP3.16
TPSA18.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methoxypropyl-[(3-methylphenyl)methyl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7207635
2-methoxyethyl-[(4-methoxyphenyl)methyl]-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7439348
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(3-methoxyphenyl)methyl]-(3-methoxypropyl)azanium
CID 7415019
(3-cyanophenyl)methyl-(3-methoxypropyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7364676
[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium
CID 7399893
[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium
CID 7419748
3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-prop-2-enylazanium
CID 7365246
ethyl-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7112673
[(2R)-2-hydroxy-3-phenylpropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7218498
N-[(1-benzylpyrrol-2-yl)methyl]-3-methoxy-N-[(4-methylphenyl)methyl]propan-1-amine
CID 7226372
(1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium
CID 7399379
[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium
CID 7216369

Frequently Asked Questions

What is the IUPAC name of benzyl-[(1-benzylpyrrol-2-yl)methyl]-(3-methoxypropyl)azanium?
The IUPAC name of benzyl-[(1-benzylpyrrol-2-yl)methyl]-(3-methoxypropyl)azanium (CID 7327700) is benzyl-[(1-benzylpyrrol-2-yl)methyl]-(3-methoxypropyl)azanium.
What is the SMILES notation for benzyl-[(1-benzylpyrrol-2-yl)methyl]-(3-methoxypropyl)azanium?
The canonical SMILES for benzyl-[(1-benzylpyrrol-2-yl)methyl]-(3-methoxypropyl)azanium is COCCC[NH+](Cc1ccccc1)Cc1cccn1Cc1ccccc1.
What is the InChIKey of benzyl-[(1-benzylpyrrol-2-yl)methyl]-(3-methoxypropyl)azanium?
The InChIKey is LMPUFUKPXDQTAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N2O/c1-26-17-9-15-24(18-21-10-4-2-5-11-21)20-23-14-8-16-25(23)19-22-12-6-3-7-13-22/h2-8,10-14,16H,9,15,17-20H2,1H3/p+1.
What are the key properties of benzyl-[(1-benzylpyrrol-2-yl)methyl]-(3-methoxypropyl)azanium?
benzyl-[(1-benzylpyrrol-2-yl)methyl]-(3-methoxypropyl)azanium has a molecular weight of 349.50 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1-benzylpyrrol-2-yl)methyl]-(3-methoxypropyl)azanium is sourced from PubChem (CID 7327700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).