2-ethylhexyl-henicos-1-en-3-yl-dimethylazanium chloride

C31H64ClN — CID 174684458

IUPAC2-ethylhexyl-henicos-1-en-3-yl-dimethylazanium chloride
SMILESC=CC(CCCCCCCCCCCCCCCCCC)[N+](C)(C)CC(CC)CCCC.[Cl-]
InChIInChI=1S/C31H64N.ClH/c1-7-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-31(10-4)32(5,6)29-30(9-3)27-12-8-2;/h10,30-31H,4,7-9,11-29H2,1-3,5-6H3;1H/q+1;/p-1
InChIKeyTYVIPDVVNMMJFK-UHFFFAOYSA-M
MW486.31 g/mol
LogP7.49
Rot. Bonds25

About 2-ethylhexyl-henicos-1-en-3-yl-dimethylazanium chloride

2-ethylhexyl-henicos-1-en-3-yl-dimethylazanium chloride (PubChem CID 174684458) has the molecular formula C31H64ClN and a molecular weight of 486.31 g/mol. Its IUPAC name is 2-ethylhexyl-henicos-1-en-3-yl-dimethylazanium chloride.

Molecular Properties

Compound Name2-ethylhexyl-henicos-1-en-3-yl-dimethylazanium chloride
PubChem CID174684458
Molecular FormulaC31H64ClN
Molecular Weight486.31 g/mol
Exact Mass485.47
IUPAC Name2-ethylhexyl-henicos-1-en-3-yl-dimethylazanium chloride
SMILESC=CC(CCCCCCCCCCCCCCCCCC)[N+](C)(C)CC(CC)CCCC.[Cl-]
InChIInChI=1S/C31H64N.ClH/c1-7-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-31(10-4)32(5,6)29-30(9-3)27-12-8-2;/h10,30-31H,4,7-9,11-29H2,1-3,5-6H3;1H/q+1;/p-1
InChIKeyTYVIPDVVNMMJFK-UHFFFAOYSA-M
XLogP7.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.31
LogP ≤ 57.49
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

dodec-1-en-3-yl(trimethyl)azanium chloride
CID 19848206
heptadec-1-en-3-yl(trimethyl)azanium
CID 175545387
azane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride
CID 174941598
benzyl-hexadec-1-en-3-yl-dimethylazanium bromide
CID 141427408
3-ethylpentacosane
CID 22224239
3-ethylicosane
CID 528487
12-ethylhentriacontane
CID 91805956
15-ethyltetratriacontane
CID 23358557
7-ethyltetracosane
CID 22223872
7-ethyltetradecane
CID 529902
trimethyl(2-octyldodecyl)azanium chloride
CID 19068813
9-ethylhexadec-1-ene
CID 163949602

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl-henicos-1-en-3-yl-dimethylazanium chloride?
The IUPAC name of 2-ethylhexyl-henicos-1-en-3-yl-dimethylazanium chloride (CID 174684458) is 2-ethylhexyl-henicos-1-en-3-yl-dimethylazanium chloride.
What is the SMILES notation for 2-ethylhexyl-henicos-1-en-3-yl-dimethylazanium chloride?
The canonical SMILES for 2-ethylhexyl-henicos-1-en-3-yl-dimethylazanium chloride is C=CC(CCCCCCCCCCCCCCCCCC)[N+](C)(C)CC(CC)CCCC.[Cl-].
What is the InChIKey of 2-ethylhexyl-henicos-1-en-3-yl-dimethylazanium chloride?
The InChIKey is TYVIPDVVNMMJFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H64N.ClH/c1-7-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-31(10-4)32(5,6)29-30(9-3)27-12-8-2;/h10,30-31H,4,7-9,11-29H2,1-3,5-6H3;1H/q+1;/p-1.
What are the key properties of 2-ethylhexyl-henicos-1-en-3-yl-dimethylazanium chloride?
2-ethylhexyl-henicos-1-en-3-yl-dimethylazanium chloride has a molecular weight of 486.31 g/mol, XLogP of 7.49, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl-henicos-1-en-3-yl-dimethylazanium chloride is sourced from PubChem (CID 174684458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).