1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C16H35IN4O4S — CID 111641989

IUPAC1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCCCOCC1CCOCC1.I
InChIInChI=1S/C16H34N4O4S.HI/c1-3-25(21,22)20-10-4-8-18-16(17-2)19-9-5-11-24-14-15-6-12-23-13-7-15;/h15,20H,3-14H2,1-2H3,(H2,17,18,19);1H
InChIKeyATEGVYREUZMGQT-UHFFFAOYSA-N
MW506.45 g/mol
LogP0.93
Rot. Bonds12

About 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111641989) has the molecular formula C16H35IN4O4S and a molecular weight of 506.45 g/mol. Its IUPAC name is 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111641989
Molecular FormulaC16H35IN4O4S
Molecular Weight506.45 g/mol
Exact Mass506.14
IUPAC Name1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCCCOCC1CCOCC1.I
InChIInChI=1S/C16H34N4O4S.HI/c1-3-25(21,22)20-10-4-8-18-16(17-2)19-9-5-11-24-14-15-6-12-23-13-7-15;/h15,20H,3-14H2,1-2H3,(H2,17,18,19);1H
InChIKeyATEGVYREUZMGQT-UHFFFAOYSA-N
XLogP0.93
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 50.93
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-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111392351
1-(2-butoxyethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644024
1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643701
1-[3-(dimethylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643659
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111643241
1-(3-cyclopentylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642003
methyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111644126
1-(cyclopropylmethyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111868210
1-(cyclooctylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642760
1-ethyl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645237
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643711
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642764

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111641989) is 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCS(=O)(=O)NCCCN/C(=N\C)NCCCOCC1CCOCC1.I.
What is the InChIKey of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is ATEGVYREUZMGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O4S.HI/c1-3-25(21,22)20-10-4-8-18-16(17-2)19-9-5-11-24-14-15-6-12-23-13-7-15;/h15,20H,3-14H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 506.45 g/mol, XLogP of 0.93, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111641989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).