1-hept-6-enyl-1,2-dimethyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide

C17H34IN3O3S — CID 109483984

IUPAC1-hept-6-enyl-1,2-dimethyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCC1(S(C)(=O)=O)CCOCC1.I
InChIInChI=1S/C17H33N3O3S.HI/c1-5-6-7-8-9-12-20(3)16(18-2)19-15-17(24(4,21)22)10-13-23-14-11-17;/h5H,1,6-15H2,2-4H3,(H,18,19);1H
InChIKeyOVUNAMOJXGHLRZ-UHFFFAOYSA-N
MW487.45 g/mol
LogP2.45
Rot. Bonds9

About 1-hept-6-enyl-1,2-dimethyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide

1-hept-6-enyl-1,2-dimethyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109483984) has the molecular formula C17H34IN3O3S and a molecular weight of 487.45 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hept-6-enyl-1,2-dimethyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID109483984
Molecular FormulaC17H34IN3O3S
Molecular Weight487.45 g/mol
Exact Mass487.14
IUPAC Name1-hept-6-enyl-1,2-dimethyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCC1(S(C)(=O)=O)CCOCC1.I
InChIInChI=1S/C17H33N3O3S.HI/c1-5-6-7-8-9-12-20(3)16(18-2)19-15-17(24(4,21)22)10-13-23-14-11-17;/h5H,1,6-15H2,2-4H3,(H,18,19);1H
InChIKeyOVUNAMOJXGHLRZ-UHFFFAOYSA-N
XLogP2.45
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
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

1-hept-6-enyl-1,2-dimethyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
CID 109483985
1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109483536
1,2-dimethyl-3-[(3-methyloxetan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499141
1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109497943
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499293
3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483768
3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 109484567
1,2-dimethyl-1-pent-4-enyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 109498393
1-hept-6-enyl-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 109483656
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496093
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-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide (CID 109483984) is 1-hept-6-enyl-1,2-dimethyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCC1(S(C)(=O)=O)CCOCC1.I.
What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is OVUNAMOJXGHLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3S.HI/c1-5-6-7-8-9-12-20(3)16(18-2)19-15-17(24(4,21)22)10-13-23-14-11-17;/h5H,1,6-15H2,2-4H3,(H,18,19);1H.
What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide?
1-hept-6-enyl-1,2-dimethyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 487.45 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 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-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109483984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).