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

C18H33IN4S — CID 109483710

IUPAC1-hept-6-enyl-1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCCCc1nc(C)cs1.I
InChIInChI=1S/C18H32N4S.HI/c1-5-6-7-8-11-14-22(4)18(19-3)20-13-10-9-12-17-21-16(2)15-23-17;/h5,15H,1,6-14H2,2-4H3,(H,19,20);1H
InChIKeyDFBAEMPITYSYGI-UHFFFAOYSA-N
MW464.46 g/mol
LogP4.65
Rot. Bonds11

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

1-hept-6-enyl-1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 109483710) has the molecular formula C18H33IN4S and a molecular weight of 464.46 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hept-6-enyl-1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
PubChem CID109483710
Molecular FormulaC18H33IN4S
Molecular Weight464.46 g/mol
Exact Mass464.15
IUPAC Name1-hept-6-enyl-1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCCCc1nc(C)cs1.I
InChIInChI=1S/C18H32N4S.HI/c1-5-6-7-8-11-14-22(4)18(19-3)20-13-10-9-12-17-21-16(2)15-23-17;/h5,15H,1,6-14H2,2-4H3,(H,19,20);1H
InChIKeyDFBAEMPITYSYGI-UHFFFAOYSA-N
XLogP4.65
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 54.65
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

1-hept-6-enyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 109484555
3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483105
1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-phenoxyethyl)guanidine
CID 111274481
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
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 109421587
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109482977
3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483582
1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386575
1,2-dimethyl-1-pent-4-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 109496813
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111305993
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483900

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide (CID 109483710) is 1-hept-6-enyl-1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCCCCc1nc(C)cs1.I.
What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The InChIKey is DFBAEMPITYSYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4S.HI/c1-5-6-7-8-11-14-22(4)18(19-3)20-13-10-9-12-17-21-16(2)15-23-17;/h5,15H,1,6-14H2,2-4H3,(H,19,20);1H.
What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
1-hept-6-enyl-1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 464.46 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 109483710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).