1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide

C17H38IN5O2S — CID 110999736

About 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 110999736) has the molecular formula C17H38IN5O2S and a molecular weight of 503.50 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 110999736
• Molecular Formula: C17H38IN5O2S
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.18
• IUPAC Name: 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: CCN(CC)CCCC(C)N/C(=N\C)NCCN1CCS(=O)(=O)CC1.I
• InChI: InChI=1S/C17H37N5O2S.HI/c1-5-21(6-2)10-7-8-16(3)20-17(18-4)19-9-11-22-12-14-25(23,24)15-13-22;/h16H,5-15H2,1-4H3,(H2,18,19,20);1H
• InChIKey: DUOHLNMMBZUODA-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	1.01
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 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 110999736) is 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCCN1CCS(=O)(=O)CC1.I.

What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is DUOHLNMMBZUODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5O2S.HI/c1-5-21(6-2)10-7-8-16(3)20-17(18-4)19-9-11-22-12-14-25(23,24)15-13-22;/h16H,5-15H2,1-4H3,(H2,18,19,20);1H.

What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide?

1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 503.50 g/mol, XLogP of 1.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110999736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).