3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide

C19H39IN4 — CID 109483160

IUPAC3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CCC1CCN(C)CC1)NCC.I
InChIInChI=1S/C19H38N4.HI/c1-5-7-8-9-10-15-23(4)19(20-6-2)21-14-11-18-12-16-22(3)17-13-18;/h5,18H,1,6-17H2,2-4H3,(H,20,21);1H
InChIKeyWJFJJOBIDGFMMU-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.98
Rot. Bonds10

About 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide

3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 109483160) has the molecular formula C19H39IN4 and a molecular weight of 450.45 g/mol. Its IUPAC name is 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
PubChem CID109483160
Molecular FormulaC19H39IN4
Molecular Weight450.45 g/mol
Exact Mass450.22
IUPAC Name3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CCC1CCN(C)CC1)NCC.I
InChIInChI=1S/C19H38N4.HI/c1-5-7-8-9-10-15-23(4)19(20-6-2)21-14-11-18-12-16-22(3)17-13-18;/h5,18H,1,6-17H2,2-4H3,(H,20,21);1H
InChIKeyWJFJJOBIDGFMMU-UHFFFAOYSA-N
XLogP3.98
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109483380
1-Hept-6-enyl-1,2-dimethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109483381
1,2-Dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109496879
1,2-Dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109496880
3-Ethyl-1-methyl-1-pent-4-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109498319
3-Ethyl-1-methyl-1-pent-4-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109498320
2-methyl-1-[(E)-pent-3-enyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 112186936
1-ethyl-3-[(E)-pent-3-enyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 112186938
N-ethyl-4-methyl-N'-prop-2-enylpiperidine-1-carboximidamide
CID 99846274
3-[2-(4-Ethylpiperazin-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109482906
3-[2-(4-Ethylpiperazin-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109482907
3-Ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109482944

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide (CID 109483160) is 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide is C=CCCCCCN(C)/C(=N/CCC1CCN(C)CC1)NCC.I.
What is the InChIKey of 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is WJFJJOBIDGFMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4.HI/c1-5-7-8-9-10-15-23(4)19(20-6-2)21-14-11-18-12-16-22(3)17-13-18;/h5,18H,1,6-17H2,2-4H3,(H,20,21);1H.
What are the key properties of 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 450.45 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109483160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).