3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide

C17H35IN4 — CID 109483204

IUPAC3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCC1CCCN1CC.I
InChIInChI=1S/C17H34N4.HI/c1-5-7-8-9-10-13-20(4)17(18-3)19-15-16-12-11-14-21(16)6-2;/h5,16H,1,6-15H2,2-4H3,(H,18,19);1H
InChIKeyQFFVRCWXRAGTDV-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.34
Rot. Bonds9

About 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide

3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (PubChem CID 109483204) has the molecular formula C17H35IN4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
PubChem CID109483204
Molecular FormulaC17H35IN4
Molecular Weight422.40 g/mol
Exact Mass422.19
IUPAC Name3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCC1CCCN1CC.I
InChIInChI=1S/C17H34N4.HI/c1-5-7-8-9-10-13-20(4)17(18-3)19-15-16-12-11-14-21(16)6-2;/h5,16H,1,6-15H2,2-4H3,(H,18,19);1H
InChIKeyQFFVRCWXRAGTDV-UHFFFAOYSA-N
XLogP3.34
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.34
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

2-Ethyl-1-hept-6-enyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109482924
2-Ethyl-1-hept-6-enyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 109482925
1-Hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109484052
1-Hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 109484053
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
3-Ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 109482945
3-Ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109482982
3-Ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine
CID 109482983
1-Hept-6-enyl-1,2-dimethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109483012
1-Hept-6-enyl-1,2-dimethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 109483013

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (CID 109483204) is 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCC1CCCN1CC.I.
What is the InChIKey of 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The InChIKey is QFFVRCWXRAGTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4.HI/c1-5-7-8-9-10-13-20(4)17(18-3)19-15-16-12-11-14-21(16)6-2;/h5,16H,1,6-15H2,2-4H3,(H,18,19);1H.
What are the key properties of 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide has a molecular weight of 422.40 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109483204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).