1-hept-6-enyl-1,2-dimethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide

C17H31IN4O2S2 — CID 109483822

IUPAC1-hept-6-enyl-1,2-dimethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCNS(=O)(=O)c1ccc(C)s1.I
InChIInChI=1S/C17H30N4O2S2.HI/c1-5-6-7-8-9-14-21(4)17(18-3)19-12-13-20-25(22,23)16-11-10-15(2)24-16;/h5,10-11,20H,1,6-9,12-14H2,2-4H3,(H,18,19);1H
InChIKeyISMABKLABDINSI-UHFFFAOYSA-N
MW514.50 g/mol
LogP3.21
Rot. Bonds11

About 1-hept-6-enyl-1,2-dimethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide

1-hept-6-enyl-1,2-dimethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 109483822) has the molecular formula C17H31IN4O2S2 and a molecular weight of 514.50 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hept-6-enyl-1,2-dimethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide
PubChem CID109483822
Molecular FormulaC17H31IN4O2S2
Molecular Weight514.50 g/mol
Exact Mass514.09
IUPAC Name1-hept-6-enyl-1,2-dimethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCNS(=O)(=O)c1ccc(C)s1.I
InChIInChI=1S/C17H30N4O2S2.HI/c1-5-6-7-8-9-14-21(4)17(18-3)19-12-13-20-25(22,23)16-11-10-15(2)24-16;/h5,10-11,20H,1,6-9,12-14H2,2-4H3,(H,18,19);1H
InChIKeyISMABKLABDINSI-UHFFFAOYSA-N
XLogP3.21
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 53.21
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496464
1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109483536
1-hept-6-enyl-1,2-dimethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 109483987
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 109483752
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496093
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483900
2-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109496336
1-hept-6-enyl-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109483468
1-butyl-1,2-dimethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111158410
tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate
CID 109484339
1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine
CID 109483197

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 109483822) is 1-hept-6-enyl-1,2-dimethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCCNS(=O)(=O)c1ccc(C)s1.I.
What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide?
The InChIKey is ISMABKLABDINSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S2.HI/c1-5-6-7-8-9-14-21(4)17(18-3)19-12-13-20-25(22,23)16-11-10-15(2)24-16;/h5,10-11,20H,1,6-9,12-14H2,2-4H3,(H,18,19);1H.
What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide?
1-hept-6-enyl-1,2-dimethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 514.50 g/mol, XLogP of 3.21, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-1,2-dimethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109483822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).