3-methoxypropyl-[4-(4-phenylmethoxyphenoxy)butyl]azanium

C21H30NO3+ — CID 7381462

IUPAC3-methoxypropyl-[4-(4-phenylmethoxyphenoxy)butyl]azanium
SMILESCOCCC[NH2+]CCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H29NO3/c1-23-16-7-15-22-14-5-6-17-24-20-10-12-21(13-11-20)25-18-19-8-3-2-4-9-19/h2-4,8-13,22H,5-7,14-18H2,1H3/p+1
InChIKeyWRKNSUKDZOPSOP-UHFFFAOYSA-O
MW344.48 g/mol
LogP3.02
Rot. Bonds13

About 3-methoxypropyl-[4-(4-phenylmethoxyphenoxy)butyl]azanium

3-methoxypropyl-[4-(4-phenylmethoxyphenoxy)butyl]azanium (PubChem CID 7381462) has the molecular formula C21H30NO3+ and a molecular weight of 344.48 g/mol. Its IUPAC name is 3-methoxypropyl-[4-(4-phenylmethoxyphenoxy)butyl]azanium.

Molecular Properties

Compound Name3-methoxypropyl-[4-(4-phenylmethoxyphenoxy)butyl]azanium
PubChem CID7381462
Molecular FormulaC21H30NO3+
Molecular Weight344.48 g/mol
Exact Mass344.22
IUPAC Name3-methoxypropyl-[4-(4-phenylmethoxyphenoxy)butyl]azanium
SMILESCOCCC[NH2+]CCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H29NO3/c1-23-16-7-15-22-14-5-6-17-24-20-10-12-21(13-11-20)25-18-19-8-3-2-4-9-19/h2-4,8-13,22H,5-7,14-18H2,1H3/p+1
InChIKeyWRKNSUKDZOPSOP-UHFFFAOYSA-O
XLogP3.02
TPSA44.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(8-methoxyoctyl)-4-phenylmethoxybenzene
CID 15052396
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
1-(3-methoxypropyl)-4-phenylmethoxybenzene
CID 70548198
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
2-(4-ethoxyphenoxy)ethyl-(3-methoxypropyl)azanium
CID 2300114
1-(3-methoxypropoxy)-3-methyl-5-phenylmethoxybenzene
CID 59224132
1-phenylmethoxy-4-propoxybenzene
CID 10728874
8-(4-phenylmethoxyphenoxy)octylazanium
CID 142204754
8-(4-phenylmethoxyphenoxy)octan-1-amine
CID 16720538
1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798
1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene
CID 158329234
cyclopentyl-[3-(4-phenylmethoxyphenoxy)propyl]azanium
CID 2199113

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl-[4-(4-phenylmethoxyphenoxy)butyl]azanium?
The IUPAC name of 3-methoxypropyl-[4-(4-phenylmethoxyphenoxy)butyl]azanium (CID 7381462) is 3-methoxypropyl-[4-(4-phenylmethoxyphenoxy)butyl]azanium.
What is the SMILES notation for 3-methoxypropyl-[4-(4-phenylmethoxyphenoxy)butyl]azanium?
The canonical SMILES for 3-methoxypropyl-[4-(4-phenylmethoxyphenoxy)butyl]azanium is COCCC[NH2+]CCCCOc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-methoxypropyl-[4-(4-phenylmethoxyphenoxy)butyl]azanium?
The InChIKey is WRKNSUKDZOPSOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29NO3/c1-23-16-7-15-22-14-5-6-17-24-20-10-12-21(13-11-20)25-18-19-8-3-2-4-9-19/h2-4,8-13,22H,5-7,14-18H2,1H3/p+1.
What are the key properties of 3-methoxypropyl-[4-(4-phenylmethoxyphenoxy)butyl]azanium?
3-methoxypropyl-[4-(4-phenylmethoxyphenoxy)butyl]azanium has a molecular weight of 344.48 g/mol, XLogP of 3.02, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl-[4-(4-phenylmethoxyphenoxy)butyl]azanium is sourced from PubChem (CID 7381462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).