(5-cyclopentyl-5-hydroxy-5-phenylpent-2-ynyl)-ethyl-propan-2-ylazanium

C21H32NO+ — CID 4223063

IUPAC(5-cyclopentyl-5-hydroxy-5-phenylpent-2-ynyl)-ethyl-propan-2-ylazanium
SMILESCC[NH+](CC#CCC(O)(c1ccccc1)C1CCCC1)C(C)C
InChIInChI=1S/C21H31NO/c1-4-22(18(2)3)17-11-10-16-21(23,20-14-8-9-15-20)19-12-6-5-7-13-19/h5-7,12-13,18,20,23H,4,8-9,14-17H2,1-3H3/p+1
InChIKeyDLDCQRZDSQREOW-UHFFFAOYSA-O
MW314.49 g/mol
LogP2.77
Rot. Bonds6

About (5-cyclopentyl-5-hydroxy-5-phenylpent-2-ynyl)-ethyl-propan-2-ylazanium

(5-cyclopentyl-5-hydroxy-5-phenylpent-2-ynyl)-ethyl-propan-2-ylazanium (PubChem CID 4223063) has the molecular formula C21H32NO+ and a molecular weight of 314.49 g/mol. Its IUPAC name is (5-cyclopentyl-5-hydroxy-5-phenylpent-2-ynyl)-ethyl-propan-2-ylazanium.

Molecular Properties

Compound Name(5-cyclopentyl-5-hydroxy-5-phenylpent-2-ynyl)-ethyl-propan-2-ylazanium
PubChem CID4223063
Molecular FormulaC21H32NO+
Molecular Weight314.49 g/mol
Exact Mass314.25
IUPAC Name(5-cyclopentyl-5-hydroxy-5-phenylpent-2-ynyl)-ethyl-propan-2-ylazanium
SMILESCC[NH+](CC#CCC(O)(c1ccccc1)C1CCCC1)C(C)C
InChIInChI=1S/C21H31NO/c1-4-22(18(2)3)17-11-10-16-21(23,20-14-8-9-15-20)19-12-6-5-7-13-19/h5-7,12-13,18,20,23H,4,8-9,14-17H2,1-3H3/p+1
InChIKeyDLDCQRZDSQREOW-UHFFFAOYSA-O
XLogP2.77
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-cyclopentyl-5-hydroxy-5-phenylpent-2-ynyl)-ethyl-propan-2-ylazanium?
The IUPAC name of (5-cyclopentyl-5-hydroxy-5-phenylpent-2-ynyl)-ethyl-propan-2-ylazanium (CID 4223063) is (5-cyclopentyl-5-hydroxy-5-phenylpent-2-ynyl)-ethyl-propan-2-ylazanium.
What is the SMILES notation for (5-cyclopentyl-5-hydroxy-5-phenylpent-2-ynyl)-ethyl-propan-2-ylazanium?
The canonical SMILES for (5-cyclopentyl-5-hydroxy-5-phenylpent-2-ynyl)-ethyl-propan-2-ylazanium is CC[NH+](CC#CCC(O)(c1ccccc1)C1CCCC1)C(C)C.
What is the InChIKey of (5-cyclopentyl-5-hydroxy-5-phenylpent-2-ynyl)-ethyl-propan-2-ylazanium?
The InChIKey is DLDCQRZDSQREOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H31NO/c1-4-22(18(2)3)17-11-10-16-21(23,20-14-8-9-15-20)19-12-6-5-7-13-19/h5-7,12-13,18,20,23H,4,8-9,14-17H2,1-3H3/p+1.
What are the key properties of (5-cyclopentyl-5-hydroxy-5-phenylpent-2-ynyl)-ethyl-propan-2-ylazanium?
(5-cyclopentyl-5-hydroxy-5-phenylpent-2-ynyl)-ethyl-propan-2-ylazanium has a molecular weight of 314.49 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopentyl-5-hydroxy-5-phenylpent-2-ynyl)-ethyl-propan-2-ylazanium is sourced from PubChem (CID 4223063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).