1-hept-6-enyl-1,2-dimethyl-3-propylguanidine;hydroiodide

C13H28IN3 — CID 109482958

IUPAC1-hept-6-enyl-1,2-dimethyl-3-propylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/C)NCCC.I
InChIInChI=1S/C13H27N3.HI/c1-5-7-8-9-10-12-16(4)13(14-3)15-11-6-2;/h5H,1,6-12H2,2-4H3,(H,14,15);1H
InChIKeyWTNHJVRLVWUQNP-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.27
Rot. Bonds8

About 1-hept-6-enyl-1,2-dimethyl-3-propylguanidine;hydroiodide

1-hept-6-enyl-1,2-dimethyl-3-propylguanidine;hydroiodide (PubChem CID 109482958) has the molecular formula C13H28IN3 and a molecular weight of 353.29 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-hept-6-enyl-1,2-dimethyl-3-propylguanidine;hydroiodide
PubChem CID109482958
Molecular FormulaC13H28IN3
Molecular Weight353.29 g/mol
Exact Mass353.13
IUPAC Name1-hept-6-enyl-1,2-dimethyl-3-propylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/C)NCCC.I
InChIInChI=1S/C13H27N3.HI/c1-5-7-8-9-10-12-16(4)13(14-3)15-11-6-2;/h5H,1,6-12H2,2-4H3,(H,14,15);1H
InChIKeyWTNHJVRLVWUQNP-UHFFFAOYSA-N
XLogP3.27
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109483544
1-Hept-6-enyl-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109483545
2-(2,2-Difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483559
3-(2,2-Difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483769
3-Ethyl-2-(3-fluoropropyl)-1-hept-6-enyl-1-methylguanidine
CID 109484011
1-Hept-6-enyl-1,2-dimethyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109484214
1-Hept-6-enyl-1,2-dimethyl-3-(5,5,5-trifluoropentyl)guanidine
CID 109484215
3-(3-Fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine
CID 109484401
1-Hept-6-enyl-1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 109484563
3-Ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109496212
3-Ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109496213
3-Ethyl-1-methyl-1-pent-4-enyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109496893

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-propylguanidine;hydroiodide?
The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-propylguanidine;hydroiodide (CID 109482958) is 1-hept-6-enyl-1,2-dimethyl-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-propylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N/C)NCCC.I.
What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-propylguanidine;hydroiodide?
The InChIKey is WTNHJVRLVWUQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3.HI/c1-5-7-8-9-10-12-16(4)13(14-3)15-11-6-2;/h5H,1,6-12H2,2-4H3,(H,14,15);1H.
What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-propylguanidine;hydroiodide?
1-hept-6-enyl-1,2-dimethyl-3-propylguanidine;hydroiodide has a molecular weight of 353.29 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-1,2-dimethyl-3-propylguanidine;hydroiodide is sourced from PubChem (CID 109482958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).