[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-cyclopentylazanium

C24H44N4O+2 — CID 117072216

IUPAC[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-cyclopentylazanium
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H]([NH2+]C3CCCC3)C2)[NH+]=C1N
InChIInChI=1S/C24H42N4O/c1-28-22(29)24(27-23(28)25,15-14-18-8-3-2-4-9-18)17-19-10-7-13-21(16-19)26-20-11-5-6-12-20/h18-21,26H,2-17H2,1H3,(H2,25,27)/p+2/t19-,21+,24+/m0/s1
InChIKeyNOZCXTAZEGFFAQ-XZDHIHRUSA-P
MW404.64 g/mol
LogP1.41
Rot. Bonds7

About [(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-cyclopentylazanium

[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-cyclopentylazanium (PubChem CID 117072216) has the molecular formula C24H44N4O+2 and a molecular weight of 404.64 g/mol. Its IUPAC name is [(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-cyclopentylazanium.

Molecular Properties

Compound Name[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-cyclopentylazanium
PubChem CID117072216
Molecular FormulaC24H44N4O+2
Molecular Weight404.64 g/mol
Exact Mass404.35
IUPAC Name[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-cyclopentylazanium
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H]([NH2+]C3CCCC3)C2)[NH+]=C1N
InChIInChI=1S/C24H42N4O/c1-28-22(29)24(27-23(28)25,15-14-18-8-3-2-4-9-18)17-19-10-7-13-21(16-19)26-20-11-5-6-12-20/h18-21,26H,2-17H2,1H3,(H2,25,27)/p+2/t19-,21+,24+/m0/s1
InChIKeyNOZCXTAZEGFFAQ-XZDHIHRUSA-P
XLogP1.41
TPSA76.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-cyclopentylazanium?
The IUPAC name of [(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-cyclopentylazanium (CID 117072216) is [(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-cyclopentylazanium.
What is the SMILES notation for [(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-cyclopentylazanium?
The canonical SMILES for [(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-cyclopentylazanium is CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H]([NH2+]C3CCCC3)C2)[NH+]=C1N.
What is the InChIKey of [(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-cyclopentylazanium?
The InChIKey is NOZCXTAZEGFFAQ-XZDHIHRUSA-P. The full InChI is InChI=1S/C24H42N4O/c1-28-22(29)24(27-23(28)25,15-14-18-8-3-2-4-9-18)17-19-10-7-13-21(16-19)26-20-11-5-6-12-20/h18-21,26H,2-17H2,1H3,(H2,25,27)/p+2/t19-,21+,24+/m0/s1.
What are the key properties of [(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-cyclopentylazanium?
[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-cyclopentylazanium has a molecular weight of 404.64 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-cyclopentylazanium is sourced from PubChem (CID 117072216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).