[amino-[4-[10-[4-(2-hydroxyethyl)phenoxy]decoxy]phenyl]methylidene]azanium chloride

C25H37ClN2O3 — CID 142589403

IUPAC[amino-[4-[10-[4-(2-hydroxyethyl)phenoxy]decoxy]phenyl]methylidene]azanium chloride
SMILESNC(=[NH2+])c1ccc(OCCCCCCCCCCOc2ccc(CCO)cc2)cc1.[Cl-]
InChIInChI=1S/C25H36N2O3.ClH/c26-25(27)22-11-15-24(16-12-22)30-20-8-6-4-2-1-3-5-7-19-29-23-13-9-21(10-14-23)17-18-28;/h9-16,28H,1-8,17-20H2,(H3,26,27);1H
InChIKeyFYQWMLRIZXLTSM-UHFFFAOYSA-N
MW449.04 g/mol
LogP0.27
Rot. Bonds16

About [amino-[4-[10-[4-(2-hydroxyethyl)phenoxy]decoxy]phenyl]methylidene]azanium chloride

[amino-[4-[10-[4-(2-hydroxyethyl)phenoxy]decoxy]phenyl]methylidene]azanium chloride (PubChem CID 142589403) has the molecular formula C25H37ClN2O3 and a molecular weight of 449.04 g/mol. Its IUPAC name is [amino-[4-[10-[4-(2-hydroxyethyl)phenoxy]decoxy]phenyl]methylidene]azanium chloride.

Molecular Properties

Compound Name[amino-[4-[10-[4-(2-hydroxyethyl)phenoxy]decoxy]phenyl]methylidene]azanium chloride
PubChem CID142589403
Molecular FormulaC25H37ClN2O3
Molecular Weight449.04 g/mol
Exact Mass448.25
IUPAC Name[amino-[4-[10-[4-(2-hydroxyethyl)phenoxy]decoxy]phenyl]methylidene]azanium chloride
SMILESNC(=[NH2+])c1ccc(OCCCCCCCCCCOc2ccc(CCO)cc2)cc1.[Cl-]
InChIInChI=1S/C25H36N2O3.ClH/c26-25(27)22-11-15-24(16-12-22)30-20-8-6-4-2-1-3-5-7-19-29-23-13-9-21(10-14-23)17-18-28;/h9-16,28H,1-8,17-20H2,(H3,26,27);1H
InChIKeyFYQWMLRIZXLTSM-UHFFFAOYSA-N
XLogP0.27
TPSA90.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.04
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[amino-[4-[6-[4-[amino(azaniumylidene)methyl]phenoxy]hexoxy]phenyl]methylidene]azanium
CID 51381298
4-[10-[4-(2-hydroxyethyl)phenoxy]decoxy]benzenecarboximidamide
CID 142589404
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374
6-[4-(2-hydroxyethyl)phenoxy]hexanehydrazide
CID 107710067
4-(5-phenylpentoxy)benzamide
CID 142267536
2-[4-[7-[4-(2-aminoethyl)phenoxy]heptoxy]phenyl]ethanamine
CID 138454042
[4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol
CID 118229822
[4-[9-[4-(hydroxymethyl)phenoxy]nonoxy]phenyl]methanol
CID 102040147
8-[4-(aminomethyl)phenoxy]octan-1-ol
CID 71278332
5-(4-butylphenoxy)pentan-1-ol
CID 113322723
4-(4-phenylbutoxy)benzamide
CID 11963163
1-(4-fluorophenyl)-3-[4-(2-hydroxyethyl)phenoxy]propan-1-one
CID 107709274

Frequently Asked Questions

What is the IUPAC name of [amino-[4-[10-[4-(2-hydroxyethyl)phenoxy]decoxy]phenyl]methylidene]azanium chloride?
The IUPAC name of [amino-[4-[10-[4-(2-hydroxyethyl)phenoxy]decoxy]phenyl]methylidene]azanium chloride (CID 142589403) is [amino-[4-[10-[4-(2-hydroxyethyl)phenoxy]decoxy]phenyl]methylidene]azanium chloride.
What is the SMILES notation for [amino-[4-[10-[4-(2-hydroxyethyl)phenoxy]decoxy]phenyl]methylidene]azanium chloride?
The canonical SMILES for [amino-[4-[10-[4-(2-hydroxyethyl)phenoxy]decoxy]phenyl]methylidene]azanium chloride is NC(=[NH2+])c1ccc(OCCCCCCCCCCOc2ccc(CCO)cc2)cc1.[Cl-].
What is the InChIKey of [amino-[4-[10-[4-(2-hydroxyethyl)phenoxy]decoxy]phenyl]methylidene]azanium chloride?
The InChIKey is FYQWMLRIZXLTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3.ClH/c26-25(27)22-11-15-24(16-12-22)30-20-8-6-4-2-1-3-5-7-19-29-23-13-9-21(10-14-23)17-18-28;/h9-16,28H,1-8,17-20H2,(H3,26,27);1H.
What are the key properties of [amino-[4-[10-[4-(2-hydroxyethyl)phenoxy]decoxy]phenyl]methylidene]azanium chloride?
[amino-[4-[10-[4-(2-hydroxyethyl)phenoxy]decoxy]phenyl]methylidene]azanium chloride has a molecular weight of 449.04 g/mol, XLogP of 0.27, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[10-[4-(2-hydroxyethyl)phenoxy]decoxy]phenyl]methylidene]azanium chloride is sourced from PubChem (CID 142589403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).