[4-[5-(4-formylphenyl)thiophen-2-yl]phenyl]-dimethoxy-phenylazanium

C25H22NO3S+ — CID 87516229

IUPAC[4-[5-(4-formylphenyl)thiophen-2-yl]phenyl]-dimethoxy-phenylazanium
SMILESCO[N+](OC)(c1ccccc1)c1ccc(-c2ccc(-c3ccc(C=O)cc3)s2)cc1
InChIInChI=1S/C25H22NO3S/c1-28-26(29-2,22-6-4-3-5-7-22)23-14-12-21(13-15-23)25-17-16-24(30-25)20-10-8-19(18-27)9-11-20/h3-18H,1-2H3/q+1
InChIKeyQQNBZLNFTAZOEJ-UHFFFAOYSA-N
MW416.52 g/mol
LogP6.66
Rot. Bonds7

About [4-[5-(4-formylphenyl)thiophen-2-yl]phenyl]-dimethoxy-phenylazanium

[4-[5-(4-formylphenyl)thiophen-2-yl]phenyl]-dimethoxy-phenylazanium (PubChem CID 87516229) has the molecular formula C25H22NO3S+ and a molecular weight of 416.52 g/mol. Its IUPAC name is [4-[5-(4-formylphenyl)thiophen-2-yl]phenyl]-dimethoxy-phenylazanium.

Molecular Properties

Compound Name[4-[5-(4-formylphenyl)thiophen-2-yl]phenyl]-dimethoxy-phenylazanium
PubChem CID87516229
Molecular FormulaC25H22NO3S+
Molecular Weight416.52 g/mol
Exact Mass416.13
IUPAC Name[4-[5-(4-formylphenyl)thiophen-2-yl]phenyl]-dimethoxy-phenylazanium
SMILESCO[N+](OC)(c1ccccc1)c1ccc(-c2ccc(-c3ccc(C=O)cc3)s2)cc1
InChIInChI=1S/C25H22NO3S/c1-28-26(29-2,22-6-4-3-5-7-22)23-14-12-21(13-15-23)25-17-16-24(30-25)20-10-8-19(18-27)9-11-20/h3-18H,1-2H3/q+1
InChIKeyQQNBZLNFTAZOEJ-UHFFFAOYSA-N
XLogP6.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-formylphenyl)thiophen-2-yl]phenyl]-dimethoxy-phenylazanium?
The IUPAC name of [4-[5-(4-formylphenyl)thiophen-2-yl]phenyl]-dimethoxy-phenylazanium (CID 87516229) is [4-[5-(4-formylphenyl)thiophen-2-yl]phenyl]-dimethoxy-phenylazanium.
What is the SMILES notation for [4-[5-(4-formylphenyl)thiophen-2-yl]phenyl]-dimethoxy-phenylazanium?
The canonical SMILES for [4-[5-(4-formylphenyl)thiophen-2-yl]phenyl]-dimethoxy-phenylazanium is CO[N+](OC)(c1ccccc1)c1ccc(-c2ccc(-c3ccc(C=O)cc3)s2)cc1.
What is the InChIKey of [4-[5-(4-formylphenyl)thiophen-2-yl]phenyl]-dimethoxy-phenylazanium?
The InChIKey is QQNBZLNFTAZOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22NO3S/c1-28-26(29-2,22-6-4-3-5-7-22)23-14-12-21(13-15-23)25-17-16-24(30-25)20-10-8-19(18-27)9-11-20/h3-18H,1-2H3/q+1.
What are the key properties of [4-[5-(4-formylphenyl)thiophen-2-yl]phenyl]-dimethoxy-phenylazanium?
[4-[5-(4-formylphenyl)thiophen-2-yl]phenyl]-dimethoxy-phenylazanium has a molecular weight of 416.52 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-formylphenyl)thiophen-2-yl]phenyl]-dimethoxy-phenylazanium is sourced from PubChem (CID 87516229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).