3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide

C22H37IN4O2S — CID 109484274

IUPAC3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCC1CCN(S(=O)(=O)c2ccccc2)CC1.I
InChIInChI=1S/C22H36N4O2S.HI/c1-4-5-6-7-11-16-25(3)22(23-2)24-19-20-14-17-26(18-15-20)29(27,28)21-12-9-8-10-13-21;/h4,8-10,12-13,20H,1,5-7,11,14-19H2,2-3H3,(H,23,24);1H
InChIKeyIVAMFROUPMLGIC-UHFFFAOYSA-N
MW548.54 g/mol
LogP3.96
Rot. Bonds10

About 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide

3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (PubChem CID 109484274) has the molecular formula C22H37IN4O2S and a molecular weight of 548.54 g/mol. Its IUPAC name is 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
PubChem CID109484274
Molecular FormulaC22H37IN4O2S
Molecular Weight548.54 g/mol
Exact Mass548.17
IUPAC Name3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCC1CCN(S(=O)(=O)c2ccccc2)CC1.I
InChIInChI=1S/C22H36N4O2S.HI/c1-4-5-6-7-11-16-25(3)22(23-2)24-19-20-14-17-26(18-15-20)29(27,28)21-12-9-8-10-13-21;/h4,8-10,12-13,20H,1,5-7,11,14-19H2,2-3H3,(H,23,24);1H
InChIKeyIVAMFROUPMLGIC-UHFFFAOYSA-N
XLogP3.96
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.54
LogP ≤ 53.96
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-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424595
1-hept-6-enyl-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 109483656
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine
CID 110930259
3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496464
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111960616
1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 109483867
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111153437
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001489
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111960617
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483492
3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483783
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204027

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (CID 109484274) is 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCC1CCN(S(=O)(=O)c2ccccc2)CC1.I.
What is the InChIKey of 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The InChIKey is IVAMFROUPMLGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2S.HI/c1-4-5-6-7-11-16-25(3)22(23-2)24-19-20-14-17-26(18-15-20)29(27,28)21-12-9-8-10-13-21;/h4,8-10,12-13,20H,1,5-7,11,14-19H2,2-3H3,(H,23,24);1H.
What are the key properties of 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide has a molecular weight of 548.54 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109484274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).