2-methyl-3-phenyl-7-pyrrolidin-1-ium-1-ylhept-5-yn-3-ol chloride

C18H26ClNO — CID 44657125

IUPAC2-methyl-3-phenyl-7-pyrrolidin-1-ium-1-ylhept-5-yn-3-ol chloride
SMILESCC(C)C(O)(CC#CC[NH+]1CCCC1)c1ccccc1.[Cl-]
InChIInChI=1S/C18H25NO.ClH/c1-16(2)18(20,17-10-4-3-5-11-17)12-6-7-13-19-14-8-9-15-19;/h3-5,10-11,16,20H,8-9,12-15H2,1-2H3;1H
InChIKeyZZYFYDPBGJIBFX-UHFFFAOYSA-N
MW307.87 g/mol
LogP-1.39
Rot. Bonds4

About 2-methyl-3-phenyl-7-pyrrolidin-1-ium-1-ylhept-5-yn-3-ol chloride

2-methyl-3-phenyl-7-pyrrolidin-1-ium-1-ylhept-5-yn-3-ol chloride (PubChem CID 44657125) has the molecular formula C18H26ClNO and a molecular weight of 307.87 g/mol. Its IUPAC name is 2-methyl-3-phenyl-7-pyrrolidin-1-ium-1-ylhept-5-yn-3-ol chloride.

Molecular Properties

Compound Name2-methyl-3-phenyl-7-pyrrolidin-1-ium-1-ylhept-5-yn-3-ol chloride
PubChem CID44657125
Molecular FormulaC18H26ClNO
Molecular Weight307.87 g/mol
Exact Mass307.17
IUPAC Name2-methyl-3-phenyl-7-pyrrolidin-1-ium-1-ylhept-5-yn-3-ol chloride
SMILESCC(C)C(O)(CC#CC[NH+]1CCCC1)c1ccccc1.[Cl-]
InChIInChI=1S/C18H25NO.ClH/c1-16(2)18(20,17-10-4-3-5-11-17)12-6-7-13-19-14-8-9-15-19;/h3-5,10-11,16,20H,8-9,12-15H2,1-2H3;1H
InChIKeyZZYFYDPBGJIBFX-UHFFFAOYSA-N
XLogP-1.39
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride
CID 44657108
1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride
CID 44658814
7-(diethylamino)-2-methyl-3-phenylhept-5-yn-3-ol
CID 102551639
4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol
CID 3510563
(1S)-1-(3-fluorophenyl)-1-phenyl-4-pyrrolidin-1-ium-1-ylbut-2-yn-1-ol
CID 7371469
1-[4-(2-hydroxy-3-methyl-2-phenylbutyl)piperazin-1-yl]-3-methyl-2-phenylbutan-2-ol
CID 167979498
1-(3-phenylprop-2-ynyl)piperidin-1-ium
CID 1384823
1-fluoro-4-methyl-3-phenylpentan-3-ol
CID 156689206
3-methyl-2-phenyl-1-[4-(2-phenylethyl)phenyl]butan-2-ol
CID 57245226
6-methyl-3-phenyl-1-piperidin-1-ium-1-ylheptan-3-ol
CID 3354538
(5-cyclopentyl-5-hydroxy-5-phenylpent-2-ynyl)-ethyl-propan-2-ylazanium
CID 4223063
(5-hydroxy-5,5-diphenylpent-2-ynyl)-di(propan-2-yl)azanium chloride
CID 44658888

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-7-pyrrolidin-1-ium-1-ylhept-5-yn-3-ol chloride?
The IUPAC name of 2-methyl-3-phenyl-7-pyrrolidin-1-ium-1-ylhept-5-yn-3-ol chloride (CID 44657125) is 2-methyl-3-phenyl-7-pyrrolidin-1-ium-1-ylhept-5-yn-3-ol chloride.
What is the SMILES notation for 2-methyl-3-phenyl-7-pyrrolidin-1-ium-1-ylhept-5-yn-3-ol chloride?
The canonical SMILES for 2-methyl-3-phenyl-7-pyrrolidin-1-ium-1-ylhept-5-yn-3-ol chloride is CC(C)C(O)(CC#CC[NH+]1CCCC1)c1ccccc1.[Cl-].
What is the InChIKey of 2-methyl-3-phenyl-7-pyrrolidin-1-ium-1-ylhept-5-yn-3-ol chloride?
The InChIKey is ZZYFYDPBGJIBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO.ClH/c1-16(2)18(20,17-10-4-3-5-11-17)12-6-7-13-19-14-8-9-15-19;/h3-5,10-11,16,20H,8-9,12-15H2,1-2H3;1H.
What are the key properties of 2-methyl-3-phenyl-7-pyrrolidin-1-ium-1-ylhept-5-yn-3-ol chloride?
2-methyl-3-phenyl-7-pyrrolidin-1-ium-1-ylhept-5-yn-3-ol chloride has a molecular weight of 307.87 g/mol, XLogP of -1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-7-pyrrolidin-1-ium-1-ylhept-5-yn-3-ol chloride is sourced from PubChem (CID 44657125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).