[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium

C25H41N2O2+ — CID 7419748

IUPAC[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium
SMILESCCC[C@@H](O)C[NH+](CCCOC)Cc1cccn1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H40N2O2/c1-6-9-24(28)20-26(15-8-17-29-5)19-23-10-7-16-27(23)18-21-11-13-22(14-12-21)25(2,3)4/h7,10-14,16,24,28H,6,8-9,15,17-20H2,1-5H3/p+1/t24-/m1/s1
InChIKeyKGMKKBDUVUEQTI-XMMPIXPASA-O
MW401.62 g/mol
LogP3.42
Rot. Bonds12

About [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium

[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium (PubChem CID 7419748) has the molecular formula C25H41N2O2+ and a molecular weight of 401.62 g/mol. Its IUPAC name is [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium.

Molecular Properties

Compound Name[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium
PubChem CID7419748
Molecular FormulaC25H41N2O2+
Molecular Weight401.62 g/mol
Exact Mass401.32
IUPAC Name[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium
SMILESCCC[C@@H](O)C[NH+](CCCOC)Cc1cccn1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H40N2O2/c1-6-9-24(28)20-26(15-8-17-29-5)19-23-10-7-16-27(23)18-21-11-13-22(14-12-21)25(2,3)4/h7,10-14,16,24,28H,6,8-9,15,17-20H2,1-5H3/p+1/t24-/m1/s1
InChIKeyKGMKKBDUVUEQTI-XMMPIXPASA-O
XLogP3.42
TPSA38.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.62
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]pentan-2-ol
CID 42794831
[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium
CID 7399893
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 46128305
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium
CID 7419592
[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-(3-methylbutyl)azanium
CID 7411933
[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium
CID 7216369
[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(1-hydroxy-2-methylpropan-2-yl)-(2-methoxyethyl)azanium
CID 7356076
benzyl-[(1-benzylpyrrol-2-yl)methyl]-(3-methoxypropyl)azanium
CID 7327700
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol
CID 42794817
[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(3-methoxypropyl)azanium
CID 7297185
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol
CID 42794821
(1-benzylpyrrol-2-yl)methyl-(cyclohexylmethyl)-[(2S)-2-hydroxypentyl]azanium
CID 7205882

Frequently Asked Questions

What is the IUPAC name of [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium?
The IUPAC name of [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium (CID 7419748) is [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium.
What is the SMILES notation for [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium?
The canonical SMILES for [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium is CCC[C@@H](O)C[NH+](CCCOC)Cc1cccn1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium?
The InChIKey is KGMKKBDUVUEQTI-XMMPIXPASA-O. The full InChI is InChI=1S/C25H40N2O2/c1-6-9-24(28)20-26(15-8-17-29-5)19-23-10-7-16-27(23)18-21-11-13-22(14-12-21)25(2,3)4/h7,10-14,16,24,28H,6,8-9,15,17-20H2,1-5H3/p+1/t24-/m1/s1.
What are the key properties of [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium?
[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium has a molecular weight of 401.62 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium is sourced from PubChem (CID 7419748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).