[(4R)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]-ethyl-methyl-propan-2-ylazanium

C21H32NO+ — CID 6996794

IUPAC[(4R)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]-ethyl-methyl-propan-2-ylazanium
SMILESCC[N+](C)(CC#C[C@](O)(c1ccccc1)C1CCCC1)C(C)C
InChIInChI=1S/C21H32NO/c1-5-22(4,18(2)3)17-11-16-21(23,20-14-9-10-15-20)19-12-7-6-8-13-19/h6-8,12-13,18,20,23H,5,9-10,14-15,17H2,1-4H3/q+1/t21-,22?/m0/s1
InChIKeyMMJITLAKONISGX-HMTLIYDFSA-N
MW314.49 g/mol
LogP3.94
Rot. Bonds5

About [(4R)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]-ethyl-methyl-propan-2-ylazanium

[(4R)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]-ethyl-methyl-propan-2-ylazanium (PubChem CID 6996794) has the molecular formula C21H32NO+ and a molecular weight of 314.49 g/mol. Its IUPAC name is [(4R)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]-ethyl-methyl-propan-2-ylazanium.

Molecular Properties

Compound Name[(4R)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]-ethyl-methyl-propan-2-ylazanium
PubChem CID6996794
Molecular FormulaC21H32NO+
Molecular Weight314.49 g/mol
Exact Mass314.25
IUPAC Name[(4R)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]-ethyl-methyl-propan-2-ylazanium
SMILESCC[N+](C)(CC#C[C@](O)(c1ccccc1)C1CCCC1)C(C)C
InChIInChI=1S/C21H32NO/c1-5-22(4,18(2)3)17-11-16-21(23,20-14-9-10-15-20)19-12-7-6-8-13-19/h6-8,12-13,18,20,23H,5,9-10,14-15,17H2,1-4H3/q+1/t21-,22?/m0/s1
InChIKeyMMJITLAKONISGX-HMTLIYDFSA-N
XLogP3.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-1-phenylpent-2-yn-1-ol
CID 59644486
1-cyclopentyl-4-(2-methylpropylamino)-1-phenylbut-2-yn-1-ol
CID 21148178
(1R)-1-cyclopentyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
CID 750153
1-cyclohexyl-5-(diethylamino)-1-phenylpent-2-yn-1-ol;iodomethane
CID 126477733
4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol
CID 3510563
1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
CID 24837075
(4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl)-bis(2-hydroxyethyl)azanium
CID 3305805
4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride
CID 2915878
1-cyclohexyl-1-phenyl-5-piperidin-1-ylpent-2-yn-1-ol
CID 2835413
(1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol
CID 7332936
2-cyclohexyl-2-hydroxy-2-phenylacetonitrile
CID 87077411
(2S)-2-cyclohexyl-2-hydroxy-2-phenylacetonitrile
CID 134856178

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]-ethyl-methyl-propan-2-ylazanium?
The IUPAC name of [(4R)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]-ethyl-methyl-propan-2-ylazanium (CID 6996794) is [(4R)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]-ethyl-methyl-propan-2-ylazanium.
What is the SMILES notation for [(4R)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]-ethyl-methyl-propan-2-ylazanium?
The canonical SMILES for [(4R)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]-ethyl-methyl-propan-2-ylazanium is CC[N+](C)(CC#C[C@](O)(c1ccccc1)C1CCCC1)C(C)C.
What is the InChIKey of [(4R)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]-ethyl-methyl-propan-2-ylazanium?
The InChIKey is MMJITLAKONISGX-HMTLIYDFSA-N. The full InChI is InChI=1S/C21H32NO/c1-5-22(4,18(2)3)17-11-16-21(23,20-14-9-10-15-20)19-12-7-6-8-13-19/h6-8,12-13,18,20,23H,5,9-10,14-15,17H2,1-4H3/q+1/t21-,22?/m0/s1.
What are the key properties of [(4R)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]-ethyl-methyl-propan-2-ylazanium?
[(4R)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]-ethyl-methyl-propan-2-ylazanium has a molecular weight of 314.49 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]-ethyl-methyl-propan-2-ylazanium is sourced from PubChem (CID 6996794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).