2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide

C16H32IN3O2S — CID 109484346

IUPAC2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CC1CCS(=O)(=O)C1)NCC.I
InChIInChI=1S/C16H31N3O2S.HI/c1-4-6-7-8-9-11-19(3)16(17-5-2)18-13-15-10-12-22(20,21)14-15;/h4,15H,1,5-14H2,2-3H3,(H,17,18);1H
InChIKeyGHTUVBWPCGSFLU-UHFFFAOYSA-N
MW457.42 g/mol
LogP2.68
Rot. Bonds9

About 2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide

2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide (PubChem CID 109484346) has the molecular formula C16H32IN3O2S and a molecular weight of 457.42 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
PubChem CID109484346
Molecular FormulaC16H32IN3O2S
Molecular Weight457.42 g/mol
Exact Mass457.13
IUPAC Name2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CC1CCS(=O)(=O)C1)NCC.I
InChIInChI=1S/C16H31N3O2S.HI/c1-4-6-7-8-9-11-19(3)16(17-5-2)18-13-15-10-12-22(20,21)14-15;/h4,15H,1,5-14H2,2-3H3,(H,17,18);1H
InChIKeyGHTUVBWPCGSFLU-UHFFFAOYSA-N
XLogP2.68
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 52.68
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109483318
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-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 109483847
N-cyclopropyl-2-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109484514
2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274022
1-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111308429
3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109484122
3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 109497966
3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499511
1-[(5-chlorothiophen-2-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 119132909
2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484295
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484075

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide (CID 109484346) is 2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N/CC1CCS(=O)(=O)C1)NCC.I.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide?
The InChIKey is GHTUVBWPCGSFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2S.HI/c1-4-6-7-8-9-11-19(3)16(17-5-2)18-13-15-10-12-22(20,21)14-15;/h4,15H,1,5-14H2,2-3H3,(H,17,18);1H.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide?
2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide has a molecular weight of 457.42 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 109484346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).