bis[[4-[2-[2-[2-(3-hydroxyphenoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium

C38H48NO10+ — CID 135019716

IUPACbis[[4-[2-[2-[2-(3-hydroxyphenoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium
SMILESOc1cccc(OCCOCCOCCOc2ccc(C[NH2+]Cc3ccc(OCCOCCOCCOc4cccc(O)c4)cc3)cc2)c1
InChIInChI=1S/C38H47NO10/c40-33-3-1-5-37(27-33)48-25-21-44-17-15-42-19-23-46-35-11-7-31(8-12-35)29-39-30-32-9-13-36(14-10-32)47-24-20-43-16-18-45-22-26-49-38-6-2-4-34(41)28-38/h1-14,27-28,39-41H,15-26,29-30H2/p+1
InChIKeySTOVNCHKCYEREV-UHFFFAOYSA-O
MW678.80 g/mol
LogP4.34
Rot. Bonds26

About bis[[4-[2-[2-[2-(3-hydroxyphenoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium

bis[[4-[2-[2-[2-(3-hydroxyphenoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium (PubChem CID 135019716) has the molecular formula C38H48NO10+ and a molecular weight of 678.80 g/mol. Its IUPAC name is bis[[4-[2-[2-[2-(3-hydroxyphenoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium.

Molecular Properties

Compound Namebis[[4-[2-[2-[2-(3-hydroxyphenoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium
PubChem CID135019716
Molecular FormulaC38H48NO10+
Molecular Weight678.80 g/mol
Exact Mass678.33
IUPAC Namebis[[4-[2-[2-[2-(3-hydroxyphenoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium
SMILESOc1cccc(OCCOCCOCCOc2ccc(C[NH2+]Cc3ccc(OCCOCCOCCOc4cccc(O)c4)cc3)cc2)c1
InChIInChI=1S/C38H47NO10/c40-33-3-1-5-37(27-33)48-25-21-44-17-15-42-19-23-46-35-11-7-31(8-12-35)29-39-30-32-9-13-36(14-10-32)47-24-20-43-16-18-45-22-26-49-38-6-2-4-34(41)28-38/h1-14,27-28,39-41H,15-26,29-30H2/p+1
InChIKeySTOVNCHKCYEREV-UHFFFAOYSA-O
XLogP4.34
TPSA130.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.80
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[2-[2-(4-ethylphenoxy)ethoxy]ethoxy]benzene
CID 102046454
bis[[4-(2-hydroxyethoxy)phenyl]methyl]azanium
CID 102448547
3-[2-(3-bromophenoxy)ethoxy]phenol
CID 39445112
3-[2-(methylamino)ethoxy]phenol
CID 83619980
3-[2-(2,6-dimethylphenoxy)ethoxy]phenol
CID 39359626
[4-[2-[2-[2-[4-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methanamine
CID 46222769
3-(3-hydroxyphenoxy)propanal
CID 84765037
3-dodecoxyphenol
CID 15719132
3-[2-(2-methoxyphenoxy)ethoxy]phenol
CID 39360613
3-[2-(2,4,5-trimethylphenoxy)ethoxy]phenol
CID 39371634
3-(6-phenylhexoxy)phenol
CID 54079626
1,4-bis(2-phenoxyethoxymethyl)benzene
CID 19801574

Frequently Asked Questions

What is the IUPAC name of bis[[4-[2-[2-[2-(3-hydroxyphenoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium?
The IUPAC name of bis[[4-[2-[2-[2-(3-hydroxyphenoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium (CID 135019716) is bis[[4-[2-[2-[2-(3-hydroxyphenoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium.
What is the SMILES notation for bis[[4-[2-[2-[2-(3-hydroxyphenoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium?
The canonical SMILES for bis[[4-[2-[2-[2-(3-hydroxyphenoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium is Oc1cccc(OCCOCCOCCOc2ccc(C[NH2+]Cc3ccc(OCCOCCOCCOc4cccc(O)c4)cc3)cc2)c1.
What is the InChIKey of bis[[4-[2-[2-[2-(3-hydroxyphenoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium?
The InChIKey is STOVNCHKCYEREV-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H47NO10/c40-33-3-1-5-37(27-33)48-25-21-44-17-15-42-19-23-46-35-11-7-31(8-12-35)29-39-30-32-9-13-36(14-10-32)47-24-20-43-16-18-45-22-26-49-38-6-2-4-34(41)28-38/h1-14,27-28,39-41H,15-26,29-30H2/p+1.
What are the key properties of bis[[4-[2-[2-[2-(3-hydroxyphenoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium?
bis[[4-[2-[2-[2-(3-hydroxyphenoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium has a molecular weight of 678.80 g/mol, XLogP of 4.34, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-[2-[2-[2-(3-hydroxyphenoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium is sourced from PubChem (CID 135019716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).