2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine

C41H39N3+2 — CID 18721022

About 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine

2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine (PubChem CID 18721022) has the molecular formula C41H39N3+2 and a molecular weight of 573.78 g/mol. Its IUPAC name is 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine.

Molecular Properties

• Compound Name: 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine
• PubChem CID: 18721022
• Molecular Formula: C41H39N3+2
• Molecular Weight: 573.78 g/mol
• Exact Mass: 573.31
• IUPAC Name: 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine
• SMILES: Cc1ccc2c(c1)Cc1cc(C)ccc1N2Cc1ccc(C[N+]2=C(CC3=[N+](C)c4ccccc4C3)Cc3ccccc32)cc1
• InChI: InChI=1S/C41H39N3/c1-28-12-18-40-34(20-28)22-35-21-29(2)13-19-41(35)44(40)27-31-16-14-30(15-17-31)26-43-37(24-33-9-5-7-11-39(33)43)25-36-23-32-8-4-6-10-38(32)42(36)3/h4-21H,22-27H2,1-3H3/q+2
• InChIKey: PHQHTINDCRSTHB-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 9.26 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.78
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine?

The IUPAC name of 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine (CID 18721022) is 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine.

What is the SMILES notation for 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine?

The canonical SMILES for 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine is Cc1ccc2c(c1)Cc1cc(C)ccc1N2Cc1ccc(C[N+]2=C(CC3=[N+](C)c4ccccc4C3)Cc3ccccc32)cc1.

What is the InChIKey of 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine?

The InChIKey is PHQHTINDCRSTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3/c1-28-12-18-40-34(20-28)22-35-21-29(2)13-19-41(35)44(40)27-31-16-14-30(15-17-31)26-43-37(24-33-9-5-7-11-39(33)43)25-36-23-32-8-4-6-10-38(32)42(36)3/h4-21H,22-27H2,1-3H3/q+2.

What are the key properties of 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine?

2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine has a molecular weight of 573.78 g/mol, XLogP of 8.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine is sourced from PubChem (CID 18721022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).