3-ethyl-1-hept-6-enyl-1-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

C16H29IN4S — CID 109483402

IUPAC3-ethyl-1-hept-6-enyl-1-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/Cc1cnc(C)s1)NCC.I
InChIInChI=1S/C16H28N4S.HI/c1-5-7-8-9-10-11-20(4)16(17-6-2)19-13-15-12-18-14(3)21-15;/h5,12H,1,6-11,13H2,2-4H3,(H,17,19);1H
InChIKeyOWGCTYQMXZELLX-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.21
Rot. Bonds9

About 3-ethyl-1-hept-6-enyl-1-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

3-ethyl-1-hept-6-enyl-1-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 109483402) has the molecular formula C16H29IN4S and a molecular weight of 436.41 g/mol. Its IUPAC name is 3-ethyl-1-hept-6-enyl-1-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-hept-6-enyl-1-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID109483402
Molecular FormulaC16H29IN4S
Molecular Weight436.41 g/mol
Exact Mass436.12
IUPAC Name3-ethyl-1-hept-6-enyl-1-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/Cc1cnc(C)s1)NCC.I
InChIInChI=1S/C16H28N4S.HI/c1-5-7-8-9-10-11-20(4)16(17-6-2)19-13-15-12-18-14(3)21-15;/h5,12H,1,6-11,13H2,2-4H3,(H,17,19);1H
InChIKeyOWGCTYQMXZELLX-UHFFFAOYSA-N
XLogP4.21
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.21
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-ethyl-1-hept-6-enyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 109483045
3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 109483954
3-ethyl-1-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496809
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498756
3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109483693
3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109496866
2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498267
3-ethyl-1-hept-6-enyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 109483998
3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498913
5-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]furan-2-carboxamide
CID 109484199
2-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499027
3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109483220

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 109483402) is 3-ethyl-1-hept-6-enyl-1-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-hept-6-enyl-1-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-hept-6-enyl-1-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is C=CCCCCCN(C)/C(=N/Cc1cnc(C)s1)NCC.I.
What is the InChIKey of 3-ethyl-1-hept-6-enyl-1-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is OWGCTYQMXZELLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S.HI/c1-5-7-8-9-10-11-20(4)16(17-6-2)19-13-15-12-18-14(3)21-15;/h5,12H,1,6-11,13H2,2-4H3,(H,17,19);1H.
What are the key properties of 3-ethyl-1-hept-6-enyl-1-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
3-ethyl-1-hept-6-enyl-1-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 436.41 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hept-6-enyl-1-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109483402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).