4,4-dimethylpentyl-(4-ethyl-2,4,5,5,6-pentamethylhept-6-en-2-yl)-dimethylazanium

C23H48N+ — CID 123992441

IUPAC4,4-dimethylpentyl-(4-ethyl-2,4,5,5,6-pentamethylhept-6-en-2-yl)-dimethylazanium
SMILESC=C(C)C(C)(C)C(C)(CC)CC(C)(C)[N+](C)(C)CCCC(C)(C)C
InChIInChI=1S/C23H48N/c1-14-23(11,22(9,10)19(2)3)18-21(7,8)24(12,13)17-15-16-20(4,5)6/h2,14-18H2,1,3-13H3/q+1
InChIKeyKJQYVFBNPMNITM-UHFFFAOYSA-N
MW338.64 g/mol
LogP7.08
Rot. Bonds9

About 4,4-dimethylpentyl-(4-ethyl-2,4,5,5,6-pentamethylhept-6-en-2-yl)-dimethylazanium

4,4-dimethylpentyl-(4-ethyl-2,4,5,5,6-pentamethylhept-6-en-2-yl)-dimethylazanium (PubChem CID 123992441) has the molecular formula C23H48N+ and a molecular weight of 338.64 g/mol. Its IUPAC name is 4,4-dimethylpentyl-(4-ethyl-2,4,5,5,6-pentamethylhept-6-en-2-yl)-dimethylazanium.

Molecular Properties

Compound Name4,4-dimethylpentyl-(4-ethyl-2,4,5,5,6-pentamethylhept-6-en-2-yl)-dimethylazanium
PubChem CID123992441
Molecular FormulaC23H48N+
Molecular Weight338.64 g/mol
Exact Mass338.38
IUPAC Name4,4-dimethylpentyl-(4-ethyl-2,4,5,5,6-pentamethylhept-6-en-2-yl)-dimethylazanium
SMILESC=C(C)C(C)(C)C(C)(CC)CC(C)(C)[N+](C)(C)CCCC(C)(C)C
InChIInChI=1S/C23H48N/c1-14-23(11,22(9,10)19(2)3)18-21(7,8)24(12,13)17-15-16-20(4,5)6/h2,14-18H2,1,3-13H3/q+1
InChIKeyKJQYVFBNPMNITM-UHFFFAOYSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.64
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpentyl-(4-ethyl-2,4,5,5,6-pentamethylhept-6-en-2-yl)-dimethylazanium?
The IUPAC name of 4,4-dimethylpentyl-(4-ethyl-2,4,5,5,6-pentamethylhept-6-en-2-yl)-dimethylazanium (CID 123992441) is 4,4-dimethylpentyl-(4-ethyl-2,4,5,5,6-pentamethylhept-6-en-2-yl)-dimethylazanium.
What is the SMILES notation for 4,4-dimethylpentyl-(4-ethyl-2,4,5,5,6-pentamethylhept-6-en-2-yl)-dimethylazanium?
The canonical SMILES for 4,4-dimethylpentyl-(4-ethyl-2,4,5,5,6-pentamethylhept-6-en-2-yl)-dimethylazanium is C=C(C)C(C)(C)C(C)(CC)CC(C)(C)[N+](C)(C)CCCC(C)(C)C.
What is the InChIKey of 4,4-dimethylpentyl-(4-ethyl-2,4,5,5,6-pentamethylhept-6-en-2-yl)-dimethylazanium?
The InChIKey is KJQYVFBNPMNITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N/c1-14-23(11,22(9,10)19(2)3)18-21(7,8)24(12,13)17-15-16-20(4,5)6/h2,14-18H2,1,3-13H3/q+1.
What are the key properties of 4,4-dimethylpentyl-(4-ethyl-2,4,5,5,6-pentamethylhept-6-en-2-yl)-dimethylazanium?
4,4-dimethylpentyl-(4-ethyl-2,4,5,5,6-pentamethylhept-6-en-2-yl)-dimethylazanium has a molecular weight of 338.64 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentyl-(4-ethyl-2,4,5,5,6-pentamethylhept-6-en-2-yl)-dimethylazanium is sourced from PubChem (CID 123992441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).