N-[8,8-dimethyl-1,1-bis(1-methylpiperidin-4-yl)non-4-en-6-yn-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine

C35H63N5 — CID 57183805

About N-[8,8-dimethyl-1,1-bis(1-methylpiperidin-4-yl)non-4-en-6-yn-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine

N-[8,8-dimethyl-1,1-bis(1-methylpiperidin-4-yl)non-4-en-6-yn-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine (PubChem CID 57183805) has the molecular formula C35H63N5 and a molecular weight of 553.92 g/mol. Its IUPAC name is N-[8,8-dimethyl-1,1-bis(1-methylpiperidin-4-yl)non-4-en-6-yn-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine.

Molecular Properties

• Compound Name: N-[8,8-dimethyl-1,1-bis(1-methylpiperidin-4-yl)non-4-en-6-yn-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine
• PubChem CID: 57183805
• Molecular Formula: C35H63N5
• Molecular Weight: 553.92 g/mol
• Exact Mass: 553.51
• IUPAC Name: N-[8,8-dimethyl-1,1-bis(1-methylpiperidin-4-yl)non-4-en-6-yn-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine
• SMILES: CN1CCC(C(C2CCN(C)CC2)C(CC=CC#CC(C)(C)C)N(C2CCN(C)CC2)C2CCN(C)CC2)CC1
• InChI: InChI=1S/C35H63N5/c1-35(2,3)20-10-8-9-11-33(34(29-12-21-36(4)22-13-29)30-14-23-37(5)24-15-30)40(31-16-25-38(6)26-17-31)32-18-27-39(7)28-19-32/h8-9,29-34H,11-19,21-28H2,1-7H3
• InChIKey: XWTVVZYQLVGKGN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 16.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.92
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[8,8-dimethyl-1,1-bis(1-methylpiperidin-4-yl)non-4-en-6-yn-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine?

The IUPAC name of N-[8,8-dimethyl-1,1-bis(1-methylpiperidin-4-yl)non-4-en-6-yn-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine (CID 57183805) is N-[8,8-dimethyl-1,1-bis(1-methylpiperidin-4-yl)non-4-en-6-yn-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine.

What is the SMILES notation for N-[8,8-dimethyl-1,1-bis(1-methylpiperidin-4-yl)non-4-en-6-yn-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine?

The canonical SMILES for N-[8,8-dimethyl-1,1-bis(1-methylpiperidin-4-yl)non-4-en-6-yn-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine is CN1CCC(C(C2CCN(C)CC2)C(CC=CC#CC(C)(C)C)N(C2CCN(C)CC2)C2CCN(C)CC2)CC1.

What is the InChIKey of N-[8,8-dimethyl-1,1-bis(1-methylpiperidin-4-yl)non-4-en-6-yn-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine?

The InChIKey is XWTVVZYQLVGKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H63N5/c1-35(2,3)20-10-8-9-11-33(34(29-12-21-36(4)22-13-29)30-14-23-37(5)24-15-30)40(31-16-25-38(6)26-17-31)32-18-27-39(7)28-19-32/h8-9,29-34H,11-19,21-28H2,1-7H3.

What are the key properties of N-[8,8-dimethyl-1,1-bis(1-methylpiperidin-4-yl)non-4-en-6-yn-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine?

N-[8,8-dimethyl-1,1-bis(1-methylpiperidin-4-yl)non-4-en-6-yn-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine has a molecular weight of 553.92 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8,8-dimethyl-1,1-bis(1-methylpiperidin-4-yl)non-4-en-6-yn-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 57183805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).