N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

C21H39IN4O4 — CID 110035184

About N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110035184) has the molecular formula C21H39IN4O4 and a molecular weight of 538.47 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
• PubChem CID: 110035184
• Molecular Formula: C21H39IN4O4
• Molecular Weight: 538.47 g/mol
• Exact Mass: 538.20
• IUPAC Name: N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
• SMILES: CC1CCC2(CC1)OCC(CN/C(=N/CC(=O)N(C)C)NCC1CCCCO1)O2.I
• InChI: InChI=1S/C21H38N4O4.HI/c1-16-7-9-21(10-8-16)28-15-18(29-21)13-23-20(24-14-19(26)25(2)3)22-12-17-6-4-5-11-27-17;/h16-18H,4-15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: LRSMXWXPLNBSIZ-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 84.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.47
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (CID 110035184) is N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is CC1CCC2(CC1)OCC(CN/C(=N/CC(=O)N(C)C)NCC1CCCCO1)O2.I.

What is the InChIKey of N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?

The InChIKey is LRSMXWXPLNBSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O4.HI/c1-16-7-9-21(10-8-16)28-15-18(29-21)13-23-20(24-14-19(26)25(2)3)22-12-17-6-4-5-11-27-17;/h16-18H,4-15H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?

N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 538.47 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110035184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).