benzyl-didecyl-prop-2-enylazanium chloride

C30H54ClN — CID 87122462

IUPACbenzyl-didecyl-prop-2-enylazanium chloride
SMILESC=CC[N+](CCCCCCCCCC)(CCCCCCCCCC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C30H54N.ClH/c1-4-7-9-11-13-15-17-22-27-31(26-6-3,29-30-24-20-19-21-25-30)28-23-18-16-14-12-10-8-5-2;/h6,19-21,24-25H,3-5,7-18,22-23,26-29H2,1-2H3;1H/q+1;/p-1
InChIKeyWVOARTRZHXLMLB-UHFFFAOYSA-M
MW464.22 g/mol
LogP6.47
Rot. Bonds22

About benzyl-didecyl-prop-2-enylazanium chloride

benzyl-didecyl-prop-2-enylazanium chloride (PubChem CID 87122462) has the molecular formula C30H54ClN and a molecular weight of 464.22 g/mol. Its IUPAC name is benzyl-didecyl-prop-2-enylazanium chloride.

Molecular Properties

Compound Namebenzyl-didecyl-prop-2-enylazanium chloride
PubChem CID87122462
Molecular FormulaC30H54ClN
Molecular Weight464.22 g/mol
Exact Mass463.39
IUPAC Namebenzyl-didecyl-prop-2-enylazanium chloride
SMILESC=CC[N+](CCCCCCCCCC)(CCCCCCCCCC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C30H54N.ClH/c1-4-7-9-11-13-15-17-22-27-31(26-6-3,29-30-24-20-19-21-25-30)28-23-18-16-14-12-10-8-5-2;/h6,19-21,24-25H,3-5,7-18,22-23,26-29H2,1-2H3;1H/q+1;/p-1
InChIKeyWVOARTRZHXLMLB-UHFFFAOYSA-M
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.22
LogP ≤ 56.47
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

tribenzyl(heptadecyl)azanium
CID 87810637
benzyl-tri(tetradecyl)azanium
CID 90292155
dibenzyl(dioctyl)azanium
CID 87777407
benzyl-dioctyl-propylazanium chloride
CID 88724211
benzyl-dipropyl-undecylazanium chloride
CID 20525514
tribenzyl(heptyl)azanium iodide
CID 87777653
benzyl(triheptyl)azanium bromide
CID 88807131
dibenzyl(dihexyl)azanium bromide
CID 87778689
tribenzyl(tetradecyl)azanium bromide
CID 87777599
benzyl-butyl-didodecylazanium
CID 156729719
tribenzyl(decyl)azanium iodide
CID 87778750
benzyl-heptadecyl-dipropylazanium
CID 160895154

Frequently Asked Questions

What is the IUPAC name of benzyl-didecyl-prop-2-enylazanium chloride?
The IUPAC name of benzyl-didecyl-prop-2-enylazanium chloride (CID 87122462) is benzyl-didecyl-prop-2-enylazanium chloride.
What is the SMILES notation for benzyl-didecyl-prop-2-enylazanium chloride?
The canonical SMILES for benzyl-didecyl-prop-2-enylazanium chloride is C=CC[N+](CCCCCCCCCC)(CCCCCCCCCC)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-didecyl-prop-2-enylazanium chloride?
The InChIKey is WVOARTRZHXLMLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H54N.ClH/c1-4-7-9-11-13-15-17-22-27-31(26-6-3,29-30-24-20-19-21-25-30)28-23-18-16-14-12-10-8-5-2;/h6,19-21,24-25H,3-5,7-18,22-23,26-29H2,1-2H3;1H/q+1;/p-1.
What are the key properties of benzyl-didecyl-prop-2-enylazanium chloride?
benzyl-didecyl-prop-2-enylazanium chloride has a molecular weight of 464.22 g/mol, XLogP of 6.47, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-didecyl-prop-2-enylazanium chloride is sourced from PubChem (CID 87122462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).