(1-benzylpyrrol-2-yl)methyl-(cyclohexylmethyl)-[(2S)-2-hydroxypentyl]azanium

C24H37N2O+ — CID 7205882

IUPAC(1-benzylpyrrol-2-yl)methyl-(cyclohexylmethyl)-[(2S)-2-hydroxypentyl]azanium
SMILESCCC[C@H](O)C[NH+](Cc1cccn1Cc1ccccc1)CC1CCCCC1
InChIInChI=1S/C24H36N2O/c1-2-10-24(27)20-25(17-21-11-5-3-6-12-21)19-23-15-9-16-26(23)18-22-13-7-4-8-14-22/h4,7-9,13-16,21,24,27H,2-3,5-6,10-12,17-20H2,1H3/p+1/t24-/m0/s1
InChIKeyZHVDRKSBKNCTAW-DEOSSOPVSA-O
MW369.57 g/mol
LogP3.66
Rot. Bonds10

About (1-benzylpyrrol-2-yl)methyl-(cyclohexylmethyl)-[(2S)-2-hydroxypentyl]azanium

(1-benzylpyrrol-2-yl)methyl-(cyclohexylmethyl)-[(2S)-2-hydroxypentyl]azanium (PubChem CID 7205882) has the molecular formula C24H37N2O+ and a molecular weight of 369.57 g/mol. Its IUPAC name is (1-benzylpyrrol-2-yl)methyl-(cyclohexylmethyl)-[(2S)-2-hydroxypentyl]azanium.

Molecular Properties

Compound Name(1-benzylpyrrol-2-yl)methyl-(cyclohexylmethyl)-[(2S)-2-hydroxypentyl]azanium
PubChem CID7205882
Molecular FormulaC24H37N2O+
Molecular Weight369.57 g/mol
Exact Mass369.29
IUPAC Name(1-benzylpyrrol-2-yl)methyl-(cyclohexylmethyl)-[(2S)-2-hydroxypentyl]azanium
SMILESCCC[C@H](O)C[NH+](Cc1cccn1Cc1ccccc1)CC1CCCCC1
InChIInChI=1S/C24H36N2O/c1-2-10-24(27)20-25(17-21-11-5-3-6-12-21)19-23-15-9-16-26(23)18-22-13-7-4-8-14-22/h4,7-9,13-16,21,24,27H,2-3,5-6,10-12,17-20H2,1H3/p+1/t24-/m0/s1
InChIKeyZHVDRKSBKNCTAW-DEOSSOPVSA-O
XLogP3.66
TPSA29.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.57
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cyclohexylmethyl-[(2R)-2-hydroxypentyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7338138
cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxybutyl]azanium
CID 7202066
(2R)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]pentan-2-ol
CID 7431496
[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium
CID 7419748
[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
(1-benzylpyrrol-2-yl)methyl-[(2R)-3-butanoyloxy-2-hydroxypropyl]-prop-2-enylazanium
CID 7414167
(2S)-1-[cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]pentan-2-ol
CID 7364924
(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium
CID 7205873
(2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(cyclohexylmethyl)amino]-3-phenylmethoxypropan-2-ol
CID 93116231
(1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium
CID 7399379
(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-2-phenylethyl]-prop-2-enylazanium
CID 7356571

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrrol-2-yl)methyl-(cyclohexylmethyl)-[(2S)-2-hydroxypentyl]azanium?
The IUPAC name of (1-benzylpyrrol-2-yl)methyl-(cyclohexylmethyl)-[(2S)-2-hydroxypentyl]azanium (CID 7205882) is (1-benzylpyrrol-2-yl)methyl-(cyclohexylmethyl)-[(2S)-2-hydroxypentyl]azanium.
What is the SMILES notation for (1-benzylpyrrol-2-yl)methyl-(cyclohexylmethyl)-[(2S)-2-hydroxypentyl]azanium?
The canonical SMILES for (1-benzylpyrrol-2-yl)methyl-(cyclohexylmethyl)-[(2S)-2-hydroxypentyl]azanium is CCC[C@H](O)C[NH+](Cc1cccn1Cc1ccccc1)CC1CCCCC1.
What is the InChIKey of (1-benzylpyrrol-2-yl)methyl-(cyclohexylmethyl)-[(2S)-2-hydroxypentyl]azanium?
The InChIKey is ZHVDRKSBKNCTAW-DEOSSOPVSA-O. The full InChI is InChI=1S/C24H36N2O/c1-2-10-24(27)20-25(17-21-11-5-3-6-12-21)19-23-15-9-16-26(23)18-22-13-7-4-8-14-22/h4,7-9,13-16,21,24,27H,2-3,5-6,10-12,17-20H2,1H3/p+1/t24-/m0/s1.
What are the key properties of (1-benzylpyrrol-2-yl)methyl-(cyclohexylmethyl)-[(2S)-2-hydroxypentyl]azanium?
(1-benzylpyrrol-2-yl)methyl-(cyclohexylmethyl)-[(2S)-2-hydroxypentyl]azanium has a molecular weight of 369.57 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrrol-2-yl)methyl-(cyclohexylmethyl)-[(2S)-2-hydroxypentyl]azanium is sourced from PubChem (CID 7205882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).