3-benzylhenicos-2-enyl(trimethyl)azanium

C31H56N+ — CID 166070363

IUPAC3-benzylhenicos-2-enyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCCCCC(=CC[N+](C)(C)C)Cc1ccccc1
InChIInChI=1S/C31H56N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-31(27-28-32(2,3)4)29-30-24-22-20-23-25-30/h20,22-25,27H,5-19,21,26,28-29H2,1-4H3/q+1
InChIKeyJBXXENDXHJOREC-UHFFFAOYSA-N
MW442.80 g/mol
LogP9.51
Rot. Bonds21

About 3-benzylhenicos-2-enyl(trimethyl)azanium

3-benzylhenicos-2-enyl(trimethyl)azanium (PubChem CID 166070363) has the molecular formula C31H56N+ and a molecular weight of 442.80 g/mol. Its IUPAC name is 3-benzylhenicos-2-enyl(trimethyl)azanium.

Molecular Properties

Compound Name3-benzylhenicos-2-enyl(trimethyl)azanium
PubChem CID166070363
Molecular FormulaC31H56N+
Molecular Weight442.80 g/mol
Exact Mass442.44
IUPAC Name3-benzylhenicos-2-enyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCCCCC(=CC[N+](C)(C)C)Cc1ccccc1
InChIInChI=1S/C31H56N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-31(27-28-32(2,3)4)29-30-24-22-20-23-25-30/h20,22-25,27H,5-19,21,26,28-29H2,1-4H3/q+1
InChIKeyJBXXENDXHJOREC-UHFFFAOYSA-N
XLogP9.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.80
LogP ≤ 59.51
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

[(2Z)-2-(methoxymethylidene)decyl]benzene
CID 91807526
ethyl (E)-4-benzylnon-3-enoate
CID 134916535
2-(fluoromethylidene)hexylbenzene;silane
CID 161077647
1-phenylheptadecan-2-one
CID 12920609
N-(2-phenylacetyl)octadecanamide
CID 175258087
[(2Z)-2-decan-2-ylidenedodecyl]benzene
CID 91256023
benzyl(trimethyl)azanium;hexanoic acid
CID 71445176
[(E)-3-methyloct-2-enyl]benzene
CID 12622229
benzyl-icosanoyl-dimethylazanium
CID 88833236
(E)-2-benzyloct-2-enal
CID 23267291
benzyl-dimethyl-tetradecanoylazanium
CID 88833628
benzyl-dimethyl-undecanoylazanium
CID 88833769

Frequently Asked Questions

What is the IUPAC name of 3-benzylhenicos-2-enyl(trimethyl)azanium?
The IUPAC name of 3-benzylhenicos-2-enyl(trimethyl)azanium (CID 166070363) is 3-benzylhenicos-2-enyl(trimethyl)azanium.
What is the SMILES notation for 3-benzylhenicos-2-enyl(trimethyl)azanium?
The canonical SMILES for 3-benzylhenicos-2-enyl(trimethyl)azanium is CCCCCCCCCCCCCCCCCCC(=CC[N+](C)(C)C)Cc1ccccc1.
What is the InChIKey of 3-benzylhenicos-2-enyl(trimethyl)azanium?
The InChIKey is JBXXENDXHJOREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-31(27-28-32(2,3)4)29-30-24-22-20-23-25-30/h20,22-25,27H,5-19,21,26,28-29H2,1-4H3/q+1.
What are the key properties of 3-benzylhenicos-2-enyl(trimethyl)azanium?
3-benzylhenicos-2-enyl(trimethyl)azanium has a molecular weight of 442.80 g/mol, XLogP of 9.51, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylhenicos-2-enyl(trimethyl)azanium is sourced from PubChem (CID 166070363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).