di(nonadecyl)-bis(prop-2-enyl)azanium chloride

C44H88ClN — CID 168918662

IUPACdi(nonadecyl)-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](CC=C)(CCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C44H88N.ClH/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-45(41-7-3,42-8-4)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;/h7-8H,3-6,9-44H2,1-2H3;1H/q+1;/p-1
InChIKeyLBVUWEMXTJVXRY-UHFFFAOYSA-M
MW666.65 g/mol
LogP12.48
Rot. Bonds40

About di(nonadecyl)-bis(prop-2-enyl)azanium chloride

di(nonadecyl)-bis(prop-2-enyl)azanium chloride (PubChem CID 168918662) has the molecular formula C44H88ClN and a molecular weight of 666.65 g/mol. Its IUPAC name is di(nonadecyl)-bis(prop-2-enyl)azanium chloride.

Molecular Properties

Compound Namedi(nonadecyl)-bis(prop-2-enyl)azanium chloride
PubChem CID168918662
Molecular FormulaC44H88ClN
Molecular Weight666.65 g/mol
Exact Mass665.66
IUPAC Namedi(nonadecyl)-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](CC=C)(CCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C44H88N.ClH/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-45(41-7-3,42-8-4)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;/h7-8H,3-6,9-44H2,1-2H3;1H/q+1;/p-1
InChIKeyLBVUWEMXTJVXRY-UHFFFAOYSA-M
XLogP12.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds40
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.65
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis(prop-2-enyl)-di(undecyl)azanium
CID 101038500
dioctyl-bis(prop-2-enyl)azanium bromide
CID 19847234
dibutyl-octadecyl-prop-2-enylazanium
CID 87194444
pentyl-tris(prop-2-enyl)azanium
CID 87393488
dibutyl-dodecyl-prop-2-enylazanium bromide
CID 22348531
bis(2-hydroxyethyl)-prop-2-enyl-tetradecylazanium chloride
CID 21149748
bis(2-hydroxyethyl)-octadecyl-prop-2-enylazanium chloride
CID 3086381
tributyl(prop-2-enyl)azanium chloride
CID 3024222
but-3-enyl-didodecyl-prop-2-enylazanium
CID 175155543
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium dichloride
CID 11505983
diheptyl(dioctyl)azanium chloride
CID 87777237
tetradodecylazanium chloride
CID 14029864

Frequently Asked Questions

What is the IUPAC name of di(nonadecyl)-bis(prop-2-enyl)azanium chloride?
The IUPAC name of di(nonadecyl)-bis(prop-2-enyl)azanium chloride (CID 168918662) is di(nonadecyl)-bis(prop-2-enyl)azanium chloride.
What is the SMILES notation for di(nonadecyl)-bis(prop-2-enyl)azanium chloride?
The canonical SMILES for di(nonadecyl)-bis(prop-2-enyl)azanium chloride is C=CC[N+](CC=C)(CCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of di(nonadecyl)-bis(prop-2-enyl)azanium chloride?
The InChIKey is LBVUWEMXTJVXRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H88N.ClH/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-45(41-7-3,42-8-4)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;/h7-8H,3-6,9-44H2,1-2H3;1H/q+1;/p-1.
What are the key properties of di(nonadecyl)-bis(prop-2-enyl)azanium chloride?
di(nonadecyl)-bis(prop-2-enyl)azanium chloride has a molecular weight of 666.65 g/mol, XLogP of 12.48, 40 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for di(nonadecyl)-bis(prop-2-enyl)azanium chloride is sourced from PubChem (CID 168918662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).