2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C22H45IN6 — CID 111497648

About 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111497648) has the molecular formula C22H45IN6 and a molecular weight of 520.55 g/mol. Its IUPAC name is 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
• PubChem CID: 111497648
• Molecular Formula: C22H45IN6
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.28
• IUPAC Name: 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
• SMILES: C/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)NC1CCN(C(C)C)CC1.I
• InChI: InChI=1S/C22H44N6.HI/c1-19(2)27-14-8-20(9-15-27)25-21(23-3)24-18-22(10-16-26(4)17-11-22)28-12-6-5-7-13-28;/h19-20H,5-18H2,1-4H3,(H2,23,24,25);1H
• InChIKey: ZMSHFZCKQIXYCI-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 46.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111497648) is 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is C/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)NC1CCN(C(C)C)CC1.I.

What is the InChIKey of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The InChIKey is ZMSHFZCKQIXYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N6.HI/c1-19(2)27-14-8-20(9-15-27)25-21(23-3)24-18-22(10-16-26(4)17-11-22)28-12-6-5-7-13-28;/h19-20H,5-18H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 520.55 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111497648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).