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Presidal

C27H39N3O+2 — CID 10390948

💊View drug profile → pentacynium chloride

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(5-cyano-5,5-diphenylpentyl)-dimethyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium
SMILESC[N+](C)(CCCCC(C#N)(c1ccccc1)c1ccccc1)CC[N+]1(C)CCOCC1
InChIInChI=1S/C27H39N3O/c1-29(2,18-19-30(3)20-22-31-23-21-30)17-11-10-16-27(24-28,25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15H,10-11,16-23H2,1-3H3/q+2
InChIKeyGKPFBMQXTRZTOW-UHFFFAOYSA-N
MW421.63 g/mol
LogP4.22
Rot. Bonds10

About Presidal

Presidal (PubChem CID 10390948) has the molecular formula C27H39N3O+2 and a molecular weight of 421.63 g/mol. Its IUPAC name is (5-cyano-5,5-diphenylpentyl)-dimethyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium.

Molecular Properties

Compound NamePresidal
PubChem CID10390948
Molecular FormulaC27H39N3O+2
Molecular Weight421.63 g/mol
Exact Mass421.31
IUPAC Name(5-cyano-5,5-diphenylpentyl)-dimethyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium
SMILESC[N+](C)(CCCCC(C#N)(c1ccccc1)c1ccccc1)CC[N+]1(C)CCOCC1
InChIInChI=1S/C27H39N3O/c1-29(2,18-19-30(3)20-22-31-23-21-30)17-11-10-16-27(24-28,25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15H,10-11,16-23H2,1-3H3/q+2
InChIKeyGKPFBMQXTRZTOW-UHFFFAOYSA-N
XLogP4.22
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S,5R)-8-(2-methoxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
CID 68859731
3-[(1R,5S)-8-[2-(2-methoxyethoxy)ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
CID 68861304
(S)-cis-fenpropimorph
CID 11833620
1-Phenylpropyl-4-phenylpiperidine-4-carbonitrile
CID 24885965
4-[2-[(3E)-3-[(2-methylphenyl)methylidene]inden-1-yl]ethyl]morpholine
CID 118332422

Frequently Asked Questions

What is the IUPAC name of Presidal?
The IUPAC name of Presidal (CID 10390948) is (5-cyano-5,5-diphenylpentyl)-dimethyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium.
What is the SMILES notation for Presidal?
The canonical SMILES for Presidal is C[N+](C)(CCCCC(C#N)(c1ccccc1)c1ccccc1)CC[N+]1(C)CCOCC1.
What is the InChIKey of Presidal?
The InChIKey is GKPFBMQXTRZTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O/c1-29(2,18-19-30(3)20-22-31-23-21-30)17-11-10-16-27(24-28,25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15H,10-11,16-23H2,1-3H3/q+2.
What are the key properties of Presidal?
Presidal has a molecular weight of 421.63 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Presidal is sourced from PubChem (CID 10390948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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