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

C18H37IN4 — CID 109483844

IUPAC1-hept-6-enyl-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCC1CCN(CCC)C1.I
InChIInChI=1S/C18H36N4.HI/c1-5-7-8-9-10-13-21(4)18(19-3)20-15-17-11-14-22(16-17)12-6-2;/h5,17H,1,6-16H2,2-4H3,(H,19,20);1H
InChIKeyHDLDFIAMROKERG-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.59
Rot. Bonds10

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

1-hept-6-enyl-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 109483844) has the molecular formula C18H37IN4 and a molecular weight of 436.43 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hept-6-enyl-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID109483844
Molecular FormulaC18H37IN4
Molecular Weight436.43 g/mol
Exact Mass436.21
IUPAC Name1-hept-6-enyl-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCC1CCN(CCC)C1.I
InChIInChI=1S/C18H36N4.HI/c1-5-7-8-9-10-13-21(4)18(19-3)20-15-17-11-14-22(16-17)12-6-2;/h5,17H,1,6-16H2,2-4H3,(H,19,20);1H
InChIKeyHDLDFIAMROKERG-UHFFFAOYSA-N
XLogP3.59
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.59
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-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109483218
1-Hept-6-enyl-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 109483219
3-Ethyl-1-hept-6-enyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109484486
3-Ethyl-1-hept-6-enyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 109484487
1,2-Dimethyl-1-pent-4-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109496583
3-Ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109499411
3-Ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 109499412
1-Hept-6-enyl-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109482954
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 1-hept-6-enyl-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 109483844) is 1-hept-6-enyl-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCC1CCN(CCC)C1.I.
What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is HDLDFIAMROKERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4.HI/c1-5-7-8-9-10-13-21(4)18(19-3)20-15-17-11-14-22(16-17)12-6-2;/h5,17H,1,6-16H2,2-4H3,(H,19,20);1H.
What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-hept-6-enyl-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 436.43 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109483844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).