1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide

C17H38IN3O3S — CID 111518762

IUPAC1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide
SMILESCCCCCCCCC/N=C(\NCC)NCCOCCS(C)(=O)=O.I
InChIInChI=1S/C17H37N3O3S.HI/c1-4-6-7-8-9-10-11-12-19-17(18-5-2)20-13-14-23-15-16-24(3,21)22;/h4-16H2,1-3H3,(H2,18,19,20);1H
InChIKeySMRMKQYUNWXAKY-UHFFFAOYSA-N
MW491.48 g/mol
LogP2.97
Rot. Bonds15

About 1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide

1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide (PubChem CID 111518762) has the molecular formula C17H38IN3O3S and a molecular weight of 491.48 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide
PubChem CID111518762
Molecular FormulaC17H38IN3O3S
Molecular Weight491.48 g/mol
Exact Mass491.17
IUPAC Name1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide
SMILESCCCCCCCCC/N=C(\NCC)NCCOCCS(C)(=O)=O.I
InChIInChI=1S/C17H37N3O3S.HI/c1-4-6-7-8-9-10-11-12-19-17(18-5-2)20-13-14-23-15-16-24(3,21)22;/h4-16H2,1-3H3,(H2,18,19,20);1H
InChIKeySMRMKQYUNWXAKY-UHFFFAOYSA-N
XLogP2.97
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 52.97
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

1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239802
1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide
CID 111385972
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111519118
2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111671465
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine
CID 111512580
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine
CID 111510456
1-ethyl-3-(2-methoxyethyl)-2-(3-methylsulfonylpropyl)guanidine
CID 110941656
1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513161
2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide
CID 111573470
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide
CID 111573568
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513279
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-prop-2-ynylguanidine
CID 136926884

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide (CID 111518762) is 1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide is CCCCCCCCC/N=C(\NCC)NCCOCCS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide?
The InChIKey is SMRMKQYUNWXAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3O3S.HI/c1-4-6-7-8-9-10-11-12-19-17(18-5-2)20-13-14-23-15-16-24(3,21)22;/h4-16H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide?
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide has a molecular weight of 491.48 g/mol, XLogP of 2.97, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide is sourced from PubChem (CID 111518762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).