2-[[(2-ethylhexylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H44IN5O — CID 110041843

About 2-[[(2-ethylhexylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-ethylhexylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110041843) has the molecular formula C22H44IN5O and a molecular weight of 521.53 g/mol. Its IUPAC name is 2-[[(2-ethylhexylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(2-ethylhexylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110041843
• Molecular Formula: C22H44IN5O
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.26
• IUPAC Name: 2-[[(2-ethylhexylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCCCC(CC)CN/C(=N\CC(=O)N(C)C)N1CCC(CN2CCCC2)C1.I
• InChI: InChI=1S/C22H43N5O.HI/c1-5-7-10-19(6-2)15-23-22(24-16-21(28)25(3)4)27-14-11-20(18-27)17-26-12-8-9-13-26;/h19-20H,5-18H2,1-4H3,(H,23,24);1H
• InChIKey: NKJFXCKDSGCYDB-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 51.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[[(2-ethylhexylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(2-ethylhexylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110041843) is 2-[[(2-ethylhexylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[(2-ethylhexylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(2-ethylhexylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCC(CC)CN/C(=N\CC(=O)N(C)C)N1CCC(CN2CCCC2)C1.I.

What is the InChIKey of 2-[[(2-ethylhexylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is NKJFXCKDSGCYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O.HI/c1-5-7-10-19(6-2)15-23-22(24-16-21(28)25(3)4)27-14-11-20(18-27)17-26-12-8-9-13-26;/h19-20H,5-18H2,1-4H3,(H,23,24);1H.

What are the key properties of 2-[[(2-ethylhexylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[(2-ethylhexylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 521.53 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2-ethylhexylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110041843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).