1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine

C29H28N3+ — CID 130467507

About 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine

1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine (PubChem CID 130467507) has the molecular formula C29H28N3+ and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine.

Molecular Properties

• Compound Name: 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine
• PubChem CID: 130467507
• Molecular Formula: C29H28N3+
• Molecular Weight: 418.56 g/mol
• Exact Mass: 418.23
• IUPAC Name: 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine
• SMILES: C=Nc1ccc2cc3ccc(/N=C(\C)c4cc(C(=C)C)cc(C(=C)C)c4)cc3[n+](C)c2c1
• InChI: InChI=1S/C29H28N3/c1-18(2)23-13-24(19(3)4)15-25(14-23)20(5)31-27-11-9-22-12-21-8-10-26(30-6)16-28(21)32(7)29(22)17-27/h8-17H,1,3,6H2,2,4-5,7H3/q+1
• InChIKey: UWGKGPUPOVAIOL-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 28.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.56
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine?

The IUPAC name of 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine (CID 130467507) is 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine.

What is the SMILES notation for 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine?

The canonical SMILES for 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine is C=Nc1ccc2cc3ccc(/N=C(\C)c4cc(C(=C)C)cc(C(=C)C)c4)cc3[n+](C)c2c1.

What is the InChIKey of 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine?

The InChIKey is UWGKGPUPOVAIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N3/c1-18(2)23-13-24(19(3)4)15-25(14-23)20(5)31-27-11-9-22-12-21-8-10-26(30-6)16-28(21)32(7)29(22)17-27/h8-17H,1,3,6H2,2,4-5,7H3/q+1.

What are the key properties of 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine?

1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine has a molecular weight of 418.56 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine is sourced from PubChem (CID 130467507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).