butyl-[6-(4-methylphenoxy)hexyl]azanium

C17H30NO+ — CID 2248796

IUPACbutyl-[6-(4-methylphenoxy)hexyl]azanium
SMILESCCCC[NH2+]CCCCCCOc1ccc(C)cc1
InChIInChI=1S/C17H29NO/c1-3-4-13-18-14-7-5-6-8-15-19-17-11-9-16(2)10-12-17/h9-12,18H,3-8,13-15H2,1-2H3/p+1
InChIKeyOFRFAKNVNWIJLW-UHFFFAOYSA-O
MW264.43 g/mol
LogP3.30
Rot. Bonds11

About butyl-[6-(4-methylphenoxy)hexyl]azanium

butyl-[6-(4-methylphenoxy)hexyl]azanium (PubChem CID 2248796) has the molecular formula C17H30NO+ and a molecular weight of 264.43 g/mol. Its IUPAC name is butyl-[6-(4-methylphenoxy)hexyl]azanium.

Molecular Properties

Compound Namebutyl-[6-(4-methylphenoxy)hexyl]azanium
PubChem CID2248796
Molecular FormulaC17H30NO+
Molecular Weight264.43 g/mol
Exact Mass264.23
IUPAC Namebutyl-[6-(4-methylphenoxy)hexyl]azanium
SMILESCCCC[NH2+]CCCCCCOc1ccc(C)cc1
InChIInChI=1S/C17H29NO/c1-3-4-13-18-14-7-5-6-8-15-19-17-11-9-16(2)10-12-17/h9-12,18H,3-8,13-15H2,1-2H3/p+1
InChIKeyOFRFAKNVNWIJLW-UHFFFAOYSA-O
XLogP3.30
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(4-bromophenoxy)hexyl-butylazanium
CID 2249695
butyl-[5-(4-tert-butylphenoxy)pentyl]azanium
CID 2248472
butyl-[4-(4-fluorophenoxy)butyl]azanium
CID 2249066
butyl-[[4-[10-[4-[(butylazaniumyl)methyl]phenoxy]decoxy]phenyl]methyl]azanium
CID 102584674
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
1-ethoxy-4-[4-(4-methylphenoxy)butoxy]benzene
CID 2283416
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
CID 10429384

Frequently Asked Questions

What is the IUPAC name of butyl-[6-(4-methylphenoxy)hexyl]azanium?
The IUPAC name of butyl-[6-(4-methylphenoxy)hexyl]azanium (CID 2248796) is butyl-[6-(4-methylphenoxy)hexyl]azanium.
What is the SMILES notation for butyl-[6-(4-methylphenoxy)hexyl]azanium?
The canonical SMILES for butyl-[6-(4-methylphenoxy)hexyl]azanium is CCCC[NH2+]CCCCCCOc1ccc(C)cc1.
What is the InChIKey of butyl-[6-(4-methylphenoxy)hexyl]azanium?
The InChIKey is OFRFAKNVNWIJLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H29NO/c1-3-4-13-18-14-7-5-6-8-15-19-17-11-9-16(2)10-12-17/h9-12,18H,3-8,13-15H2,1-2H3/p+1.
What are the key properties of butyl-[6-(4-methylphenoxy)hexyl]azanium?
butyl-[6-(4-methylphenoxy)hexyl]azanium has a molecular weight of 264.43 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[6-(4-methylphenoxy)hexyl]azanium is sourced from PubChem (CID 2248796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).