[2-[[9-[[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-methylamino]nonyl-methylamino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;perchloric acid

C29H48Cl2N6O12 — CID 88659974

About [2-[[9-[[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-methylamino]nonyl-methylamino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;perchloric acid

[2-[[9-[[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-methylamino]nonyl-methylamino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;perchloric acid (PubChem CID 88659974) has the molecular formula C29H48Cl2N6O12 and a molecular weight of 743.64 g/mol. Its IUPAC name is [2-[[9-[[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-methylamino]nonyl-methylamino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;perchloric acid.

Molecular Properties

• Compound Name: [2-[[9-[[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-methylamino]nonyl-methylamino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;perchloric acid
• PubChem CID: 88659974
• Molecular Formula: C29H48Cl2N6O12
• Molecular Weight: 743.64 g/mol
• Exact Mass: 742.27
• IUPAC Name: [2-[[9-[[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-methylamino]nonyl-methylamino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;perchloric acid
• SMILES: CN(CCCCCCCCCN(C)Cc1ncccc1OC(=O)N(C)C)Cc1ncccc1OC(=O)N(C)C.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O
• InChI: InChI=1S/C29H46N6O4.2ClHO4/c1-32(2)28(36)38-26-16-14-18-30-24(26)22-34(5)20-12-10-8-7-9-11-13-21-35(6)23-25-27(17-15-19-31-25)39-29(37)33(3)4;2*2-1(3,4)5/h14-19H,7-13,20-23H2,1-6H3;2*(H,2,3,4,5)
• InChIKey: CLEBJIQHGXLQIV-UHFFFAOYSA-N
• XLogP: -3.36
• TPSA: 270.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.64
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[9-[[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-methylamino]nonyl-methylamino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;perchloric acid?

The IUPAC name of [2-[[9-[[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-methylamino]nonyl-methylamino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;perchloric acid (CID 88659974) is [2-[[9-[[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-methylamino]nonyl-methylamino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;perchloric acid.

What is the SMILES notation for [2-[[9-[[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-methylamino]nonyl-methylamino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;perchloric acid?

The canonical SMILES for [2-[[9-[[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-methylamino]nonyl-methylamino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;perchloric acid is CN(CCCCCCCCCN(C)Cc1ncccc1OC(=O)N(C)C)Cc1ncccc1OC(=O)N(C)C.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O.

What is the InChIKey of [2-[[9-[[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-methylamino]nonyl-methylamino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;perchloric acid?

The InChIKey is CLEBJIQHGXLQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N6O4.2ClHO4/c1-32(2)28(36)38-26-16-14-18-30-24(26)22-34(5)20-12-10-8-7-9-11-13-21-35(6)23-25-27(17-15-19-31-25)39-29(37)33(3)4;2*2-1(3,4)5/h14-19H,7-13,20-23H2,1-6H3;2*(H,2,3,4,5).

What are the key properties of [2-[[9-[[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-methylamino]nonyl-methylamino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;perchloric acid?

[2-[[9-[[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-methylamino]nonyl-methylamino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;perchloric acid has a molecular weight of 743.64 g/mol, XLogP of -3.36, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[9-[[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-methylamino]nonyl-methylamino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;perchloric acid is sourced from PubChem (CID 88659974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).