1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C15H33IN4O4S — CID 111407858

IUPAC1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)NCCNS(=O)(=O)CC.I
InChIInChI=1S/C15H32N4O4S.HI/c1-3-16-15(18-9-10-19-24(20,21)4-2)17-8-6-11-22-13-14-7-5-12-23-14;/h14,19H,3-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyKCGGKSKMPDCHIR-UHFFFAOYSA-N
MW492.42 g/mol
LogP0.68
Rot. Bonds12

About 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111407858) has the molecular formula C15H33IN4O4S and a molecular weight of 492.42 g/mol. Its IUPAC name is 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111407858
Molecular FormulaC15H33IN4O4S
Molecular Weight492.42 g/mol
Exact Mass492.13
IUPAC Name1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)NCCNS(=O)(=O)CC.I
InChIInChI=1S/C15H32N4O4S.HI/c1-3-16-15(18-9-10-19-24(20,21)4-2)17-8-6-11-22-13-14-7-5-12-23-14;/h14,19H,3-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyKCGGKSKMPDCHIR-UHFFFAOYSA-N
XLogP0.68
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111222112
1-(2-ethoxyethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407644
1-ethyl-3-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111161880
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111604611
1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111768913
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111786839
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408958
1-ethyl-3-(4-methylpentyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408774
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408966
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111409361
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111642556
3-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111407778

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111407858) is 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCCO1)NCCNS(=O)(=O)CC.I.
What is the InChIKey of 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is KCGGKSKMPDCHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O4S.HI/c1-3-16-15(18-9-10-19-24(20,21)4-2)17-8-6-11-22-13-14-7-5-12-23-14;/h14,19H,3-13H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 492.42 g/mol, XLogP of 0.68, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111407858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).