pentyl(prop-2-enyl)azanium chloride

C8H18ClN — CID 87130564

IUPACpentyl(prop-2-enyl)azanium chloride
SMILESC=CC[NH2+]CCCCC.[Cl-]
InChIInChI=1S/C8H17N.ClH/c1-3-5-6-8-9-7-4-2;/h4,9H,2-3,5-8H2,1H3;1H
InChIKeyBHCOQVGPWUBZOC-UHFFFAOYSA-N
MW163.69 g/mol
LogP-2.07
Rot. Bonds6

About pentyl(prop-2-enyl)azanium chloride

pentyl(prop-2-enyl)azanium chloride (PubChem CID 87130564) has the molecular formula C8H18ClN and a molecular weight of 163.69 g/mol. Its IUPAC name is pentyl(prop-2-enyl)azanium chloride.

Molecular Properties

Compound Namepentyl(prop-2-enyl)azanium chloride
PubChem CID87130564
Molecular FormulaC8H18ClN
Molecular Weight163.69 g/mol
Exact Mass163.11
IUPAC Namepentyl(prop-2-enyl)azanium chloride
SMILESC=CC[NH2+]CCCCC.[Cl-]
InChIInChI=1S/C8H17N.ClH/c1-3-5-6-8-9-7-4-2;/h4,9H,2-3,5-8H2,1H3;1H
InChIKeyBHCOQVGPWUBZOC-UHFFFAOYSA-N
XLogP-2.07
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.69
LogP ≤ 5-2.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

butyl(tetradecyl)azanium chloride
CID 20788665
azanium;dioctadecylazanium;dichloride
CID 172767895
didodecylazanium fluoride
CID 87135434
butyl(dodecyl)azanium
CID 91941247
ethyl-[4-[[(Z)-4-[4-(ethylazaniumyl)butylazaniumyl]but-2-enyl]azaniumyl]butyl]azanium tetrachloride
CID 10622520
ethyl(tridecyl)azanium iodide
CID 88651524
but-1-ene;ethane;nonane
CID 170645806
dioctadecylazanium tetrafluoroborate
CID 140565722
hexane;propane;prop-1-ene
CID 143913803
ethenol;hexane
CID 22706833
ethyl-[4-[4-[[(Z)-4-[[(Z)-4-(ethylazaniumyl)but-2-enyl]azaniumyl]but-2-enyl]azaniumyl]butylazaniumyl]butyl]azanium pentachloride
CID 11800488
pentanoyl(pentyl)azanium chloride
CID 143030422

Frequently Asked Questions

What is the IUPAC name of pentyl(prop-2-enyl)azanium chloride?
The IUPAC name of pentyl(prop-2-enyl)azanium chloride (CID 87130564) is pentyl(prop-2-enyl)azanium chloride.
What is the SMILES notation for pentyl(prop-2-enyl)azanium chloride?
The canonical SMILES for pentyl(prop-2-enyl)azanium chloride is C=CC[NH2+]CCCCC.[Cl-].
What is the InChIKey of pentyl(prop-2-enyl)azanium chloride?
The InChIKey is BHCOQVGPWUBZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N.ClH/c1-3-5-6-8-9-7-4-2;/h4,9H,2-3,5-8H2,1H3;1H.
What are the key properties of pentyl(prop-2-enyl)azanium chloride?
pentyl(prop-2-enyl)azanium chloride has a molecular weight of 163.69 g/mol, XLogP of -2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl(prop-2-enyl)azanium chloride is sourced from PubChem (CID 87130564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).