[4-(2,5-dimethylhexan-3-yl)phenyl]methyl-trimethylazanium

C18H32N+ — CID 138495288

IUPAC[4-(2,5-dimethylhexan-3-yl)phenyl]methyl-trimethylazanium
SMILESCC(C)CC(c1ccc(C[N+](C)(C)C)cc1)C(C)C
InChIInChI=1S/C18H32N/c1-14(2)12-18(15(3)4)17-10-8-16(9-11-17)13-19(5,6)7/h8-11,14-15,18H,12-13H2,1-7H3/q+1
InChIKeyDDXAPSXOTVXEED-UHFFFAOYSA-N
MW262.46 g/mol
LogP4.68
Rot. Bonds6

About [4-(2,5-dimethylhexan-3-yl)phenyl]methyl-trimethylazanium

[4-(2,5-dimethylhexan-3-yl)phenyl]methyl-trimethylazanium (PubChem CID 138495288) has the molecular formula C18H32N+ and a molecular weight of 262.46 g/mol. Its IUPAC name is [4-(2,5-dimethylhexan-3-yl)phenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[4-(2,5-dimethylhexan-3-yl)phenyl]methyl-trimethylazanium
PubChem CID138495288
Molecular FormulaC18H32N+
Molecular Weight262.46 g/mol
Exact Mass262.25
IUPAC Name[4-(2,5-dimethylhexan-3-yl)phenyl]methyl-trimethylazanium
SMILESCC(C)CC(c1ccc(C[N+](C)(C)C)cc1)C(C)C
InChIInChI=1S/C18H32N/c1-14(2)12-18(15(3)4)17-10-8-16(9-11-17)13-19(5,6)7/h8-11,14-15,18H,12-13H2,1-7H3/q+1
InChIKeyDDXAPSXOTVXEED-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylhexan-3-yl)phenyl]methyl-trimethylazanium?
The IUPAC name of [4-(2,5-dimethylhexan-3-yl)phenyl]methyl-trimethylazanium (CID 138495288) is [4-(2,5-dimethylhexan-3-yl)phenyl]methyl-trimethylazanium.
What is the SMILES notation for [4-(2,5-dimethylhexan-3-yl)phenyl]methyl-trimethylazanium?
The canonical SMILES for [4-(2,5-dimethylhexan-3-yl)phenyl]methyl-trimethylazanium is CC(C)CC(c1ccc(C[N+](C)(C)C)cc1)C(C)C.
What is the InChIKey of [4-(2,5-dimethylhexan-3-yl)phenyl]methyl-trimethylazanium?
The InChIKey is DDXAPSXOTVXEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N/c1-14(2)12-18(15(3)4)17-10-8-16(9-11-17)13-19(5,6)7/h8-11,14-15,18H,12-13H2,1-7H3/q+1.
What are the key properties of [4-(2,5-dimethylhexan-3-yl)phenyl]methyl-trimethylazanium?
[4-(2,5-dimethylhexan-3-yl)phenyl]methyl-trimethylazanium has a molecular weight of 262.46 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylhexan-3-yl)phenyl]methyl-trimethylazanium is sourced from PubChem (CID 138495288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).