2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine

C17H35N3O2S — CID 109483981

IUPAC2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N/CCS(=O)(=O)C(C)(C)C)NCC
InChIInChI=1S/C17H35N3O2S/c1-7-9-10-11-12-14-20(6)16(18-8-2)19-13-15-23(21,22)17(3,4)5/h7H,1,8-15H2,2-6H3,(H,18,19)
InChIKeyLXXLIGOVJBPDFC-UHFFFAOYSA-N
MW345.55 g/mol
LogP2.84
Rot. Bonds10

About 2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine

2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine (PubChem CID 109483981) has the molecular formula C17H35N3O2S and a molecular weight of 345.55 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
PubChem CID109483981
Molecular FormulaC17H35N3O2S
Molecular Weight345.55 g/mol
Exact Mass345.24
IUPAC Name2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N/CCS(=O)(=O)C(C)(C)C)NCC
InChIInChI=1S/C17H35N3O2S/c1-7-9-10-11-12-14-20(6)16(18-8-2)19-13-15-23(21,22)17(3,4)5/h7H,1,8-15H2,2-6H3,(H,18,19)
InChIKeyLXXLIGOVJBPDFC-UHFFFAOYSA-N
XLogP2.84
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.55
LogP ≤ 52.84
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109484122
2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484295
3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine
CID 109496490
3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 109483101
3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 109483100
N-cyclopropyl-2-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109484514
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109498492
2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498074
3-ethyl-1-hept-6-enyl-1-methyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 109484107
3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]guanidine
CID 109483119
3-ethyl-1-hept-6-enyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109483158
3-ethyl-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499551

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine?
The IUPAC name of 2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine (CID 109483981) is 2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine.
What is the SMILES notation for 2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine?
The canonical SMILES for 2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine is C=CCCCCCN(C)/C(=N/CCS(=O)(=O)C(C)(C)C)NCC.
What is the InChIKey of 2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine?
The InChIKey is LXXLIGOVJBPDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2S/c1-7-9-10-11-12-14-20(6)16(18-8-2)19-13-15-23(21,22)17(3,4)5/h7H,1,8-15H2,2-6H3,(H,18,19).
What are the key properties of 2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine?
2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine has a molecular weight of 345.55 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine is sourced from PubChem (CID 109483981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).