1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide

C16H36IN3O2S — CID 111385972

IUPAC1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide
SMILESCCCCCCCCCN/C(=N/CCCS(C)(=O)=O)NCC.I
InChIInChI=1S/C16H35N3O2S.HI/c1-4-6-7-8-9-10-11-13-18-16(17-5-2)19-14-12-15-22(3,20)21;/h4-15H2,1-3H3,(H2,17,18,19);1H
InChIKeyCTMHJKDBAVNNPR-UHFFFAOYSA-N
MW461.45 g/mol
LogP3.34
Rot. Bonds13

About 1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide

1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide (PubChem CID 111385972) has the molecular formula C16H36IN3O2S and a molecular weight of 461.45 g/mol. Its IUPAC name is 1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide
PubChem CID111385972
Molecular FormulaC16H36IN3O2S
Molecular Weight461.45 g/mol
Exact Mass461.16
IUPAC Name1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide
SMILESCCCCCCCCCN/C(=N/CCCS(C)(=O)=O)NCC.I
InChIInChI=1S/C16H35N3O2S.HI/c1-4-6-7-8-9-10-11-13-18-16(17-5-2)19-14-12-15-22(3,20)21;/h4-15H2,1-3H3,(H2,17,18,19);1H
InChIKeyCTMHJKDBAVNNPR-UHFFFAOYSA-N
XLogP3.34
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239802
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-nonylguanidine;hydroiodide
CID 111385956
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide
CID 111518762
1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110978688
1-ethyl-3-(2-methoxyethyl)-2-(3-methylsulfonylpropyl)guanidine
CID 110941656
1-hexyl-2-(3-methylsulfonylpropyl)guanidine
CID 111067170
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111324983
1,2,3-trihexylguanidine
CID 173050322
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide
CID 111573568
1-ethyl-3-(3-methylbutan-2-yl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111002120
methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 111150591
2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide
CID 111385954

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide (CID 111385972) is 1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide is CCCCCCCCCN/C(=N/CCCS(C)(=O)=O)NCC.I.
What is the InChIKey of 1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide?
The InChIKey is CTMHJKDBAVNNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N3O2S.HI/c1-4-6-7-8-9-10-11-13-18-16(17-5-2)19-14-12-15-22(3,20)21;/h4-15H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide?
1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide has a molecular weight of 461.45 g/mol, XLogP of 3.34, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide is sourced from PubChem (CID 111385972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).