2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide

C18H34IN5 — CID 109496353

IUPAC2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1c(CC)nn(C)c1CC)NCC.I
InChIInChI=1S/C18H33N5.HI/c1-7-11-12-13-22(5)18(19-10-4)20-14-15-16(8-2)21-23(6)17(15)9-3;/h7H,1,8-14H2,2-6H3,(H,19,20);1H
InChIKeyOZTSKYYXEJMTOY-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.53
Rot. Bonds9

About 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109496353) has the molecular formula C18H34IN5 and a molecular weight of 447.41 g/mol. Its IUPAC name is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109496353
Molecular FormulaC18H34IN5
Molecular Weight447.41 g/mol
Exact Mass447.19
IUPAC Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1c(CC)nn(C)c1CC)NCC.I
InChIInChI=1S/C18H33N5.HI/c1-7-11-12-13-22(5)18(19-10-4)20-14-15-16(8-2)21-23(6)17(15)9-3;/h7H,1,8-14H2,2-6H3,(H,19,20);1H
InChIKeyOZTSKYYXEJMTOY-UHFFFAOYSA-N
XLogP3.53
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide (CID 109496353) is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/Cc1c(CC)nn(C)c1CC)NCC.I.
What is the InChIKey of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is OZTSKYYXEJMTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5.HI/c1-7-11-12-13-22(5)18(19-10-4)20-14-15-16(8-2)21-23(6)17(15)9-3;/h7H,1,8-14H2,2-6H3,(H,19,20);1H.
What are the key properties of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 447.41 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109496353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).