1-(1,1-dimethylpiperidin-1-ium-4-yl)-4-methylpiperazine;1,1-dimethyl-4-pyrrolidin-1-ylpiperidin-1-ium;ethane;N,1,1-trimethylpiperidin-1-ium-4-amine

C35H80N7+3 — CID 156744045

About 1-(1,1-dimethylpiperidin-1-ium-4-yl)-4-methylpiperazine;1,1-dimethyl-4-pyrrolidin-1-ylpiperidin-1-ium;ethane;N,1,1-trimethylpiperidin-1-ium-4-amine

1-(1,1-dimethylpiperidin-1-ium-4-yl)-4-methylpiperazine;1,1-dimethyl-4-pyrrolidin-1-ylpiperidin-1-ium;ethane;N,1,1-trimethylpiperidin-1-ium-4-amine (PubChem CID 156744045) has the molecular formula C35H80N7+3 and a molecular weight of 599.07 g/mol. Its IUPAC name is 1-(1,1-dimethylpiperidin-1-ium-4-yl)-4-methylpiperazine;1,1-dimethyl-4-pyrrolidin-1-ylpiperidin-1-ium;ethane;N,1,1-trimethylpiperidin-1-ium-4-amine.

Molecular Properties

• Compound Name: 1-(1,1-dimethylpiperidin-1-ium-4-yl)-4-methylpiperazine;1,1-dimethyl-4-pyrrolidin-1-ylpiperidin-1-ium;ethane;N,1,1-trimethylpiperidin-1-ium-4-amine
• PubChem CID: 156744045
• Molecular Formula: C35H80N7+3
• Molecular Weight: 599.07 g/mol
• Exact Mass: 598.65
• IUPAC Name: 1-(1,1-dimethylpiperidin-1-ium-4-yl)-4-methylpiperazine;1,1-dimethyl-4-pyrrolidin-1-ylpiperidin-1-ium;ethane;N,1,1-trimethylpiperidin-1-ium-4-amine
• SMILES: CC.CC.CN1CCN(C2CC[N+](C)(C)CC2)CC1.CNC1CC[N+](C)(C)CC1.C[N+]1(C)CCC(N2CCCC2)CC1
• InChI: InChI=1S/C12H26N3.C11H23N2.C8H19N2.2C2H6/c1-13-6-8-14(9-7-13)12-4-10-15(2,3)11-5-12;1-13(2)9-5-11(6-10-13)12-7-3-4-8-12;1-9-8-4-6-10(2,3)7-5-8;2*1-2/h12H,4-11H2,1-3H3;11H,3-10H2,1-2H3;8-9H,4-7H2,1-3H3;2*1-2H3/q3*+1
• InChIKey: SGXQGMUNWMZZRR-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 21.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.07
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dimethylpiperidin-1-ium-4-yl)-4-methylpiperazine;1,1-dimethyl-4-pyrrolidin-1-ylpiperidin-1-ium;ethane;N,1,1-trimethylpiperidin-1-ium-4-amine?

The IUPAC name of 1-(1,1-dimethylpiperidin-1-ium-4-yl)-4-methylpiperazine;1,1-dimethyl-4-pyrrolidin-1-ylpiperidin-1-ium;ethane;N,1,1-trimethylpiperidin-1-ium-4-amine (CID 156744045) is 1-(1,1-dimethylpiperidin-1-ium-4-yl)-4-methylpiperazine;1,1-dimethyl-4-pyrrolidin-1-ylpiperidin-1-ium;ethane;N,1,1-trimethylpiperidin-1-ium-4-amine.

What is the SMILES notation for 1-(1,1-dimethylpiperidin-1-ium-4-yl)-4-methylpiperazine;1,1-dimethyl-4-pyrrolidin-1-ylpiperidin-1-ium;ethane;N,1,1-trimethylpiperidin-1-ium-4-amine?

The canonical SMILES for 1-(1,1-dimethylpiperidin-1-ium-4-yl)-4-methylpiperazine;1,1-dimethyl-4-pyrrolidin-1-ylpiperidin-1-ium;ethane;N,1,1-trimethylpiperidin-1-ium-4-amine is CC.CC.CN1CCN(C2CC[N+](C)(C)CC2)CC1.CNC1CC[N+](C)(C)CC1.C[N+]1(C)CCC(N2CCCC2)CC1.

What is the InChIKey of 1-(1,1-dimethylpiperidin-1-ium-4-yl)-4-methylpiperazine;1,1-dimethyl-4-pyrrolidin-1-ylpiperidin-1-ium;ethane;N,1,1-trimethylpiperidin-1-ium-4-amine?

The InChIKey is SGXQGMUNWMZZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N3.C11H23N2.C8H19N2.2C2H6/c1-13-6-8-14(9-7-13)12-4-10-15(2,3)11-5-12;1-13(2)9-5-11(6-10-13)12-7-3-4-8-12;1-9-8-4-6-10(2,3)7-5-8;2*1-2/h12H,4-11H2,1-3H3;11H,3-10H2,1-2H3;8-9H,4-7H2,1-3H3;2*1-2H3/q3*+1;;.

What are the key properties of 1-(1,1-dimethylpiperidin-1-ium-4-yl)-4-methylpiperazine;1,1-dimethyl-4-pyrrolidin-1-ylpiperidin-1-ium;ethane;N,1,1-trimethylpiperidin-1-ium-4-amine?

1-(1,1-dimethylpiperidin-1-ium-4-yl)-4-methylpiperazine;1,1-dimethyl-4-pyrrolidin-1-ylpiperidin-1-ium;ethane;N,1,1-trimethylpiperidin-1-ium-4-amine has a molecular weight of 599.07 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dimethylpiperidin-1-ium-4-yl)-4-methylpiperazine;1,1-dimethyl-4-pyrrolidin-1-ylpiperidin-1-ium;ethane;N,1,1-trimethylpiperidin-1-ium-4-amine is sourced from PubChem (CID 156744045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).