1,2-dimethyl-1-pent-4-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C15H28IN5 — CID 109499171

IUPAC1,2-dimethyl-1-pent-4-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C15H27N5.HI/c1-7-8-9-10-19(5)15(16-4)17-11-14-12(2)18-20(6)13(14)3;/h7H,1,8-11H2,2-6H3,(H,16,17);1H
InChIKeyDVRSKCRZAPPVGJ-UHFFFAOYSA-N
MW405.33 g/mol
LogP2.63
Rot. Bonds6

About 1,2-dimethyl-1-pent-4-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1,2-dimethyl-1-pent-4-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109499171) has the molecular formula C15H28IN5 and a molecular weight of 405.33 g/mol. Its IUPAC name is 1,2-dimethyl-1-pent-4-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-pent-4-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109499171
Molecular FormulaC15H28IN5
Molecular Weight405.33 g/mol
Exact Mass405.14
IUPAC Name1,2-dimethyl-1-pent-4-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C15H27N5.HI/c1-7-8-9-10-19(5)15(16-4)17-11-14-12(2)18-20(6)13(14)3;/h7H,1,8-11H2,2-6H3,(H,16,17);1H
InChIKeyDVRSKCRZAPPVGJ-UHFFFAOYSA-N
XLogP2.63
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 52.63
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-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498629
3-ethyl-1-methyl-1-pent-4-enyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 109498151
3-ethyl-1-methyl-1-pent-4-enyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 109498152
1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109484484
2-methyl-1-prop-2-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111548629
1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 109499111
3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483582
1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine
CID 109496346
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pent-4-en-1-amine
CID 78993034
3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498005
1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109499112
3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496327

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 109499171) is 1,2-dimethyl-1-pent-4-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-pent-4-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-pent-4-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCc1c(C)nn(C)c1C.I.
What is the InChIKey of 1,2-dimethyl-1-pent-4-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is DVRSKCRZAPPVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5.HI/c1-7-8-9-10-19(5)15(16-4)17-11-14-12(2)18-20(6)13(14)3;/h7H,1,8-11H2,2-6H3,(H,16,17);1H.
What are the key properties of 1,2-dimethyl-1-pent-4-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1,2-dimethyl-1-pent-4-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 405.33 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-pent-4-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109499171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).