butyl-[[4-[10-[4-[(butylazaniumyl)methyl]phenoxy]decoxy]phenyl]methyl]azanium

C32H54N2O2+2 — CID 102584674

IUPACbutyl-[[4-[10-[4-[(butylazaniumyl)methyl]phenoxy]decoxy]phenyl]methyl]azanium
SMILESCCCC[NH2+]Cc1ccc(OCCCCCCCCCCOc2ccc(C[NH2+]CCCC)cc2)cc1
InChIInChI=1S/C32H52N2O2/c1-3-5-23-33-27-29-15-19-31(20-16-29)35-25-13-11-9-7-8-10-12-14-26-36-32-21-17-30(18-22-32)28-34-24-6-4-2/h15-22,33-34H,3-14,23-28H2,1-2H3/p+2
InChIKeyLZOWYWUBZFATPS-UHFFFAOYSA-P
MW498.80 g/mol
LogP5.99
Rot. Bonds23

About butyl-[[4-[10-[4-[(butylazaniumyl)methyl]phenoxy]decoxy]phenyl]methyl]azanium

butyl-[[4-[10-[4-[(butylazaniumyl)methyl]phenoxy]decoxy]phenyl]methyl]azanium (PubChem CID 102584674) has the molecular formula C32H54N2O2+2 and a molecular weight of 498.80 g/mol. Its IUPAC name is butyl-[[4-[10-[4-[(butylazaniumyl)methyl]phenoxy]decoxy]phenyl]methyl]azanium.

Molecular Properties

Compound Namebutyl-[[4-[10-[4-[(butylazaniumyl)methyl]phenoxy]decoxy]phenyl]methyl]azanium
PubChem CID102584674
Molecular FormulaC32H54N2O2+2
Molecular Weight498.80 g/mol
Exact Mass498.42
IUPAC Namebutyl-[[4-[10-[4-[(butylazaniumyl)methyl]phenoxy]decoxy]phenyl]methyl]azanium
SMILESCCCC[NH2+]Cc1ccc(OCCCCCCCCCCOc2ccc(C[NH2+]CCCC)cc2)cc1
InChIInChI=1S/C32H52N2O2/c1-3-5-23-33-27-29-15-19-31(20-16-29)35-25-13-11-9-7-8-10-12-14-26-36-32-21-17-30(18-22-32)28-34-24-6-4-2/h15-22,33-34H,3-14,23-28H2,1-2H3/p+2
InChIKeyLZOWYWUBZFATPS-UHFFFAOYSA-P
XLogP5.99
TPSA51.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.80
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl-[6-(4-methylphenoxy)hexyl]azanium
CID 2248796
butyl-[4-(4-fluorophenoxy)butyl]azanium
CID 2249066
6-(4-bromophenoxy)hexyl-butylazanium
CID 2249695
butyl-[5-(4-tert-butylphenoxy)pentyl]azanium
CID 2248472
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-dipentoxybenzene
CID 18314717
1-nonoxy-4-propylbenzene
CID 118632119
1-hexoxy-4-pentylbenzene
CID 54277450
1-methoxy-4-tetradecoxybenzene
CID 91712423
(4-decoxyphenyl)methanamine
CID 55187501
1-(chloromethyl)-4-octadecoxybenzene
CID 11463563

Frequently Asked Questions

What is the IUPAC name of butyl-[[4-[10-[4-[(butylazaniumyl)methyl]phenoxy]decoxy]phenyl]methyl]azanium?
The IUPAC name of butyl-[[4-[10-[4-[(butylazaniumyl)methyl]phenoxy]decoxy]phenyl]methyl]azanium (CID 102584674) is butyl-[[4-[10-[4-[(butylazaniumyl)methyl]phenoxy]decoxy]phenyl]methyl]azanium.
What is the SMILES notation for butyl-[[4-[10-[4-[(butylazaniumyl)methyl]phenoxy]decoxy]phenyl]methyl]azanium?
The canonical SMILES for butyl-[[4-[10-[4-[(butylazaniumyl)methyl]phenoxy]decoxy]phenyl]methyl]azanium is CCCC[NH2+]Cc1ccc(OCCCCCCCCCCOc2ccc(C[NH2+]CCCC)cc2)cc1.
What is the InChIKey of butyl-[[4-[10-[4-[(butylazaniumyl)methyl]phenoxy]decoxy]phenyl]methyl]azanium?
The InChIKey is LZOWYWUBZFATPS-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H52N2O2/c1-3-5-23-33-27-29-15-19-31(20-16-29)35-25-13-11-9-7-8-10-12-14-26-36-32-21-17-30(18-22-32)28-34-24-6-4-2/h15-22,33-34H,3-14,23-28H2,1-2H3/p+2.
What are the key properties of butyl-[[4-[10-[4-[(butylazaniumyl)methyl]phenoxy]decoxy]phenyl]methyl]azanium?
butyl-[[4-[10-[4-[(butylazaniumyl)methyl]phenoxy]decoxy]phenyl]methyl]azanium has a molecular weight of 498.80 g/mol, XLogP of 5.99, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[[4-[10-[4-[(butylazaniumyl)methyl]phenoxy]decoxy]phenyl]methyl]azanium is sourced from PubChem (CID 102584674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).