cyclohexylmethyl-[(2R)-2-hydroxypentyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium

C25H39N2O+ — CID 7338138

IUPACcyclohexylmethyl-[(2R)-2-hydroxypentyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
SMILESCCC[C@@H](O)C[NH+](Cc1cccn1Cc1ccccc1C)CC1CCCCC1
InChIInChI=1S/C25H38N2O/c1-3-10-25(28)20-26(17-22-12-5-4-6-13-22)19-24-15-9-16-27(24)18-23-14-8-7-11-21(23)2/h7-9,11,14-16,22,25,28H,3-6,10,12-13,17-20H2,1-2H3/p+1/t25-/m1/s1
InChIKeyIXVOBRMJQGQZGU-RUZDIDTESA-O
MW383.60 g/mol
LogP3.97
Rot. Bonds10

About cyclohexylmethyl-[(2R)-2-hydroxypentyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium

cyclohexylmethyl-[(2R)-2-hydroxypentyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium (PubChem CID 7338138) has the molecular formula C25H39N2O+ and a molecular weight of 383.60 g/mol. Its IUPAC name is cyclohexylmethyl-[(2R)-2-hydroxypentyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium.

Molecular Properties

Compound Namecyclohexylmethyl-[(2R)-2-hydroxypentyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
PubChem CID7338138
Molecular FormulaC25H39N2O+
Molecular Weight383.60 g/mol
Exact Mass383.31
IUPAC Namecyclohexylmethyl-[(2R)-2-hydroxypentyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
SMILESCCC[C@@H](O)C[NH+](Cc1cccn1Cc1ccccc1C)CC1CCCCC1
InChIInChI=1S/C25H38N2O/c1-3-10-25(28)20-26(17-22-12-5-4-6-13-22)19-24-15-9-16-27(24)18-23-14-8-7-11-21(23)2/h7-9,11,14-16,22,25,28H,3-6,10,12-13,17-20H2,1-2H3/p+1/t25-/m1/s1
InChIKeyIXVOBRMJQGQZGU-RUZDIDTESA-O
XLogP3.97
TPSA29.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.60
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1-benzylpyrrol-2-yl)methyl-(cyclohexylmethyl)-[(2S)-2-hydroxypentyl]azanium
CID 7205882
cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxybutyl]azanium
CID 7202066
[(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7364052
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium
CID 7419592
(2R)-1-[cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]pentan-2-ol
CID 7364927
(2S)-1-[cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]pentan-2-ol
CID 7364924
1-[cyclohexyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol
CID 42794844
1-[2-methoxyethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]pentan-2-ol
CID 42794861
[(2R)-2-hydroxy-3-phenylpropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7218498
1-[cyclohexylmethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 42794874
cyclopropyl-[(2-methylphenyl)methyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7232138
[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7437795

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl-[(2R)-2-hydroxypentyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The IUPAC name of cyclohexylmethyl-[(2R)-2-hydroxypentyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium (CID 7338138) is cyclohexylmethyl-[(2R)-2-hydroxypentyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium.
What is the SMILES notation for cyclohexylmethyl-[(2R)-2-hydroxypentyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The canonical SMILES for cyclohexylmethyl-[(2R)-2-hydroxypentyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium is CCC[C@@H](O)C[NH+](Cc1cccn1Cc1ccccc1C)CC1CCCCC1.
What is the InChIKey of cyclohexylmethyl-[(2R)-2-hydroxypentyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The InChIKey is IXVOBRMJQGQZGU-RUZDIDTESA-O. The full InChI is InChI=1S/C25H38N2O/c1-3-10-25(28)20-26(17-22-12-5-4-6-13-22)19-24-15-9-16-27(24)18-23-14-8-7-11-21(23)2/h7-9,11,14-16,22,25,28H,3-6,10,12-13,17-20H2,1-2H3/p+1/t25-/m1/s1.
What are the key properties of cyclohexylmethyl-[(2R)-2-hydroxypentyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
cyclohexylmethyl-[(2R)-2-hydroxypentyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium has a molecular weight of 383.60 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl-[(2R)-2-hydroxypentyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium is sourced from PubChem (CID 7338138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).