10-methyl-9-[6-(10-methylacridin-10-ium-9-yl)-1,2-dihydroacenaphthylen-5-yl]acridin-10-ium

C40H30N2+2 — CID 101375016

About 10-methyl-9-[6-(10-methylacridin-10-ium-9-yl)-1,2-dihydroacenaphthylen-5-yl]acridin-10-ium

10-methyl-9-[6-(10-methylacridin-10-ium-9-yl)-1,2-dihydroacenaphthylen-5-yl]acridin-10-ium (PubChem CID 101375016) has the molecular formula C40H30N2+2 and a molecular weight of 538.69 g/mol. Its IUPAC name is 10-methyl-9-[6-(10-methylacridin-10-ium-9-yl)-1,2-dihydroacenaphthylen-5-yl]acridin-10-ium.

Molecular Properties

• Compound Name: 10-methyl-9-[6-(10-methylacridin-10-ium-9-yl)-1,2-dihydroacenaphthylen-5-yl]acridin-10-ium
• PubChem CID: 101375016
• Molecular Formula: C40H30N2+2
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.24
• IUPAC Name: 10-methyl-9-[6-(10-methylacridin-10-ium-9-yl)-1,2-dihydroacenaphthylen-5-yl]acridin-10-ium
• SMILES: C[n+]1c2ccccc2c(-c2ccc3c4c(ccc(-c5c6ccccc6[n+](C)c6ccccc56)c24)CC3)c2ccccc21
• InChI: InChI=1S/C40H30N2/c1-41-33-15-7-3-11-27(33)38(28-12-4-8-16-34(28)41)31-23-21-25-19-20-26-22-24-32(40(31)37(25)26)39-29-13-5-9-17-35(29)42(2)36-18-10-6-14-30(36)39/h3-18,21-24H,19-20H2,1-2H3/q+2
• InChIKey: PCIPYTQIGDWFMW-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 7.76 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', '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 10-methyl-9-[6-(10-methylacridin-10-ium-9-yl)-1,2-dihydroacenaphthylen-5-yl]acridin-10-ium?

The IUPAC name of 10-methyl-9-[6-(10-methylacridin-10-ium-9-yl)-1,2-dihydroacenaphthylen-5-yl]acridin-10-ium (CID 101375016) is 10-methyl-9-[6-(10-methylacridin-10-ium-9-yl)-1,2-dihydroacenaphthylen-5-yl]acridin-10-ium.

What is the SMILES notation for 10-methyl-9-[6-(10-methylacridin-10-ium-9-yl)-1,2-dihydroacenaphthylen-5-yl]acridin-10-ium?

The canonical SMILES for 10-methyl-9-[6-(10-methylacridin-10-ium-9-yl)-1,2-dihydroacenaphthylen-5-yl]acridin-10-ium is C[n+]1c2ccccc2c(-c2ccc3c4c(ccc(-c5c6ccccc6[n+](C)c6ccccc56)c24)CC3)c2ccccc21.

What is the InChIKey of 10-methyl-9-[6-(10-methylacridin-10-ium-9-yl)-1,2-dihydroacenaphthylen-5-yl]acridin-10-ium?

The InChIKey is PCIPYTQIGDWFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N2/c1-41-33-15-7-3-11-27(33)38(28-12-4-8-16-34(28)41)31-23-21-25-19-20-26-22-24-32(40(31)37(25)26)39-29-13-5-9-17-35(29)42(2)36-18-10-6-14-30(36)39/h3-18,21-24H,19-20H2,1-2H3/q+2.

What are the key properties of 10-methyl-9-[6-(10-methylacridin-10-ium-9-yl)-1,2-dihydroacenaphthylen-5-yl]acridin-10-ium?

10-methyl-9-[6-(10-methylacridin-10-ium-9-yl)-1,2-dihydroacenaphthylen-5-yl]acridin-10-ium has a molecular weight of 538.69 g/mol, XLogP of 8.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 10-methyl-9-[6-(10-methylacridin-10-ium-9-yl)-1,2-dihydroacenaphthylen-5-yl]acridin-10-ium is sourced from PubChem (CID 101375016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).