3-methoxypropyl-[(3-methylphenyl)methyl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium

C25H33N2O+ — CID 7207635

IUPAC3-methoxypropyl-[(3-methylphenyl)methyl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
SMILESCOCCC[NH+](Cc1cccc(C)c1)Cc1cccn1Cc1cccc(C)c1
InChIInChI=1S/C25H32N2O/c1-21-8-4-10-23(16-21)18-26(13-7-15-28-3)20-25-12-6-14-27(25)19-24-11-5-9-22(2)17-24/h4-6,8-12,14,16-17H,7,13,15,18-20H2,1-3H3/p+1
InChIKeyMFELNCJBDDBRNC-UHFFFAOYSA-O
MW377.55 g/mol
LogP3.77
Rot. Bonds10

About 3-methoxypropyl-[(3-methylphenyl)methyl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium

3-methoxypropyl-[(3-methylphenyl)methyl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium (PubChem CID 7207635) has the molecular formula C25H33N2O+ and a molecular weight of 377.55 g/mol. Its IUPAC name is 3-methoxypropyl-[(3-methylphenyl)methyl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium.

Molecular Properties

Compound Name3-methoxypropyl-[(3-methylphenyl)methyl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
PubChem CID7207635
Molecular FormulaC25H33N2O+
Molecular Weight377.55 g/mol
Exact Mass377.26
IUPAC Name3-methoxypropyl-[(3-methylphenyl)methyl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
SMILESCOCCC[NH+](Cc1cccc(C)c1)Cc1cccn1Cc1cccc(C)c1
InChIInChI=1S/C25H32N2O/c1-21-8-4-10-23(16-21)18-26(13-7-15-28-3)20-25-12-6-14-27(25)19-24-11-5-9-22(2)17-24/h4-6,8-12,14,16-17H,7,13,15,18-20H2,1-3H3/p+1
InChIKeyMFELNCJBDDBRNC-UHFFFAOYSA-O
XLogP3.77
TPSA18.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.77
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

benzyl-[(1-benzylpyrrol-2-yl)methyl]-(3-methoxypropyl)azanium
CID 7327700
(3-methoxycarbonylphenyl)methyl-(2-methoxyethyl)-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7418748
(3-cyanophenyl)methyl-(3-methoxypropyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7364676
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(3-methoxyphenyl)methyl]-(3-methoxypropyl)azanium
CID 7415019
[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium
CID 7399893
ethyl-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7112673
2-methoxyethyl-[(4-methoxyphenyl)methyl]-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7439348
(3-cyanophenyl)methyl-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7415014
[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium
CID 7216369
[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(3-methoxypropyl)azanium
CID 7398232
[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(3-methoxypropyl)azanium
CID 7297185
2-methoxy-N-(2-methoxyethyl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3665471

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl-[(3-methylphenyl)methyl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The IUPAC name of 3-methoxypropyl-[(3-methylphenyl)methyl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium (CID 7207635) is 3-methoxypropyl-[(3-methylphenyl)methyl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium.
What is the SMILES notation for 3-methoxypropyl-[(3-methylphenyl)methyl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The canonical SMILES for 3-methoxypropyl-[(3-methylphenyl)methyl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium is COCCC[NH+](Cc1cccc(C)c1)Cc1cccn1Cc1cccc(C)c1.
What is the InChIKey of 3-methoxypropyl-[(3-methylphenyl)methyl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The InChIKey is MFELNCJBDDBRNC-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H32N2O/c1-21-8-4-10-23(16-21)18-26(13-7-15-28-3)20-25-12-6-14-27(25)19-24-11-5-9-22(2)17-24/h4-6,8-12,14,16-17H,7,13,15,18-20H2,1-3H3/p+1.
What are the key properties of 3-methoxypropyl-[(3-methylphenyl)methyl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
3-methoxypropyl-[(3-methylphenyl)methyl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium has a molecular weight of 377.55 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl-[(3-methylphenyl)methyl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium is sourced from PubChem (CID 7207635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).