[4-[6-(4-azaniumylphenoxy)hexoxy]phenyl]azanium dichloride

C18H26Cl2N2O2 — CID 23319

IUPAC[4-[6-(4-azaniumylphenoxy)hexoxy]phenyl]azanium dichloride
SMILES[Cl-].[Cl-].[NH3+]c1ccc(OCCCCCCOc2ccc([NH3+])cc2)cc1
InChIInChI=1S/C18H24N2O2.2ClH/c19-15-5-9-17(10-6-15)21-13-3-1-2-4-14-22-18-11-7-16(20)8-12-18;;/h5-12H,1-4,13-14,19-20H2;2*1H
InChIKeyVPWOFQDPWACDJS-UHFFFAOYSA-N
MW373.32 g/mol
LogP-3.54
Rot. Bonds9

About [4-[6-(4-azaniumylphenoxy)hexoxy]phenyl]azanium dichloride

[4-[6-(4-azaniumylphenoxy)hexoxy]phenyl]azanium dichloride (PubChem CID 23319) has the molecular formula C18H26Cl2N2O2 and a molecular weight of 373.32 g/mol. Its IUPAC name is [4-[6-(4-azaniumylphenoxy)hexoxy]phenyl]azanium dichloride.

Molecular Properties

Compound Name[4-[6-(4-azaniumylphenoxy)hexoxy]phenyl]azanium dichloride
PubChem CID23319
Molecular FormulaC18H26Cl2N2O2
Molecular Weight373.32 g/mol
Exact Mass372.14
IUPAC Name[4-[6-(4-azaniumylphenoxy)hexoxy]phenyl]azanium dichloride
SMILES[Cl-].[Cl-].[NH3+]c1ccc(OCCCCCCOc2ccc([NH3+])cc2)cc1
InChIInChI=1S/C18H24N2O2.2ClH/c19-15-5-9-17(10-6-15)21-13-3-1-2-4-14-22-18-11-7-16(20)8-12-18;;/h5-12H,1-4,13-14,19-20H2;2*1H
InChIKeyVPWOFQDPWACDJS-UHFFFAOYSA-N
XLogP-3.54
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 5-3.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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4-[5-(4-hydroxyphenoxy)pentoxy]phenol
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1,4-dipentoxybenzene
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[4-[9-[4-(hydroxymethyl)phenoxy]nonoxy]phenyl]methanol
CID 102040147
[4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol
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1,4-bis(3-chloropropoxy)benzene
CID 20523958
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
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CID 19038503
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CID 100964833

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-azaniumylphenoxy)hexoxy]phenyl]azanium dichloride?
The IUPAC name of [4-[6-(4-azaniumylphenoxy)hexoxy]phenyl]azanium dichloride (CID 23319) is [4-[6-(4-azaniumylphenoxy)hexoxy]phenyl]azanium dichloride.
What is the SMILES notation for [4-[6-(4-azaniumylphenoxy)hexoxy]phenyl]azanium dichloride?
The canonical SMILES for [4-[6-(4-azaniumylphenoxy)hexoxy]phenyl]azanium dichloride is [Cl-].[Cl-].[NH3+]c1ccc(OCCCCCCOc2ccc([NH3+])cc2)cc1.
What is the InChIKey of [4-[6-(4-azaniumylphenoxy)hexoxy]phenyl]azanium dichloride?
The InChIKey is VPWOFQDPWACDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2.2ClH/c19-15-5-9-17(10-6-15)21-13-3-1-2-4-14-22-18-11-7-16(20)8-12-18;;/h5-12H,1-4,13-14,19-20H2;2*1H.
What are the key properties of [4-[6-(4-azaniumylphenoxy)hexoxy]phenyl]azanium dichloride?
[4-[6-(4-azaniumylphenoxy)hexoxy]phenyl]azanium dichloride has a molecular weight of 373.32 g/mol, XLogP of -3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-azaniumylphenoxy)hexoxy]phenyl]azanium dichloride is sourced from PubChem (CID 23319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).