1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide

C17H39IN4O3S — CID 111718809

IUPAC1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)NCCC(OCC)C(C)C.I
InChIInChI=1S/C17H38N4O3S.HI/c1-7-18-17(20-13-11-16(15(4)5)24-9-3)19-12-10-14-21(8-2)25(6,22)23;/h15-16H,7-14H2,1-6H3,(H2,18,19,20);1H
InChIKeyLAAUBWXPXCCYTA-UHFFFAOYSA-N
MW506.50 g/mol
LogP2.28
Rot. Bonds13

About 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide

1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide (PubChem CID 111718809) has the molecular formula C17H39IN4O3S and a molecular weight of 506.50 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
PubChem CID111718809
Molecular FormulaC17H39IN4O3S
Molecular Weight506.50 g/mol
Exact Mass506.18
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)NCCC(OCC)C(C)C.I
InChIInChI=1S/C17H38N4O3S.HI/c1-7-18-17(20-13-11-16(15(4)5)24-9-3)19-12-10-14-21(8-2)25(6,22)23;/h15-16H,7-14H2,1-6H3,(H2,18,19,20);1H
InChIKeyLAAUBWXPXCCYTA-UHFFFAOYSA-N
XLogP2.28
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111717913
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 111717090
1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 110917855
1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 110917856
1-(4-ethoxybutyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 111946214
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111641813
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111718875
1-tert-butyl-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 110967286
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 111196653
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-methylpropyl)guanidine
CID 111180349
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006676
1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
CID 97220766

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide (CID 111718809) is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide is CCN/C(=N\CCCN(CC)S(C)(=O)=O)NCCC(OCC)C(C)C.I.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is LAAUBWXPXCCYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N4O3S.HI/c1-7-18-17(20-13-11-16(15(4)5)24-9-3)19-12-10-14-21(8-2)25(6,22)23;/h15-16H,7-14H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide?
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 506.50 g/mol, XLogP of 2.28, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111718809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).