4-[4-[2-[(1-ethylpyridin-1-ium-2-yl)methylidene]chromen-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline perchlorate

C29H29ClN2O5 — CID 139653930

About 4-[4-[2-[(1-ethylpyridin-1-ium-2-yl)methylidene]chromen-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline perchlorate

4-[4-[2-[(1-ethylpyridin-1-ium-2-yl)methylidene]chromen-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline perchlorate (PubChem CID 139653930) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is 4-[4-[2-[(1-ethylpyridin-1-ium-2-yl)methylidene]chromen-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline perchlorate.

Molecular Properties

• Compound Name: 4-[4-[2-[(1-ethylpyridin-1-ium-2-yl)methylidene]chromen-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline perchlorate
• PubChem CID: 139653930
• Molecular Formula: C29H29ClN2O5
• Molecular Weight: 521.01 g/mol
• Exact Mass: 520.18
• IUPAC Name: 4-[4-[2-[(1-ethylpyridin-1-ium-2-yl)methylidene]chromen-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline perchlorate
• SMILES: CC[n+]1ccccc1C=C1C=C(C=CC=Cc2ccc(N(C)C)cc2)c2ccccc2O1.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C29H29N2O.ClHO4/c1-4-31-20-10-9-13-26(31)22-27-21-24(28-14-7-8-15-29(28)32-27)12-6-5-11-23-16-18-25(19-17-23)30(2)3;2-1(3,4)5/h5-22H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: GMLIWUKVJVRDMC-UHFFFAOYSA-M
• XLogP: 1.39
• TPSA: 108.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.01
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(1-ethylpyridin-1-ium-2-yl)methylidene]chromen-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline perchlorate?

The IUPAC name of 4-[4-[2-[(1-ethylpyridin-1-ium-2-yl)methylidene]chromen-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline perchlorate (CID 139653930) is 4-[4-[2-[(1-ethylpyridin-1-ium-2-yl)methylidene]chromen-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline perchlorate.

What is the SMILES notation for 4-[4-[2-[(1-ethylpyridin-1-ium-2-yl)methylidene]chromen-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline perchlorate?

The canonical SMILES for 4-[4-[2-[(1-ethylpyridin-1-ium-2-yl)methylidene]chromen-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline perchlorate is CC[n+]1ccccc1C=C1C=C(C=CC=Cc2ccc(N(C)C)cc2)c2ccccc2O1.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 4-[4-[2-[(1-ethylpyridin-1-ium-2-yl)methylidene]chromen-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline perchlorate?

The InChIKey is GMLIWUKVJVRDMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H29N2O.ClHO4/c1-4-31-20-10-9-13-26(31)22-27-21-24(28-14-7-8-15-29(28)32-27)12-6-5-11-23-16-18-25(19-17-23)30(2)3;2-1(3,4)5/h5-22H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of 4-[4-[2-[(1-ethylpyridin-1-ium-2-yl)methylidene]chromen-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline perchlorate?

4-[4-[2-[(1-ethylpyridin-1-ium-2-yl)methylidene]chromen-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline perchlorate has a molecular weight of 521.01 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[(1-ethylpyridin-1-ium-2-yl)methylidene]chromen-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline perchlorate is sourced from PubChem (CID 139653930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).