2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide

C13H26IN5 — CID 111026946

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCc1cc(C)n(CCCN=C(N(C)C)N(C)C)n1.I
InChIInChI=1S/C13H25N5.HI/c1-11-10-12(2)18(15-11)9-7-8-14-13(16(3)4)17(5)6;/h10H,7-9H2,1-6H3;1H
InChIKeyXFOBKEXFTHVLPN-UHFFFAOYSA-N
MW379.29 g/mol
LogP1.99
Rot. Bonds4

About 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide (PubChem CID 111026946) has the molecular formula C13H26IN5 and a molecular weight of 379.29 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
PubChem CID111026946
Molecular FormulaC13H26IN5
Molecular Weight379.29 g/mol
Exact Mass379.12
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCc1cc(C)n(CCCN=C(N(C)C)N(C)C)n1.I
InChIInChI=1S/C13H25N5.HI/c1-11-10-12(2)18(15-11)9-7-8-14-13(16(3)4)17(5)6;/h10H,7-9H2,1-6H3;1H
InChIKeyXFOBKEXFTHVLPN-UHFFFAOYSA-N
XLogP1.99
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 51.99
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-(diaminomethylidene)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]guanidine;hydrochloride
CID 11971725
2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010004
1-[7-(dimethylamino)heptyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111280751
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111010005
tert-butyl N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111280858
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925838
N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methylpiperidine-1-carboximidamide
CID 110919594
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111026934
1-amino-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-phenylguanidine
CID 114542427
1-[5-(diethylamino)pentan-2-yl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 110999192
1-(6-chlorohexyl)-3,5-dimethylpyrazole
CID 62227990

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide (CID 111026946) is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide is Cc1cc(C)n(CCCN=C(N(C)C)N(C)C)n1.I.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The InChIKey is XFOBKEXFTHVLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5.HI/c1-11-10-12(2)18(15-11)9-7-8-14-13(16(3)4)17(5)6;/h10H,7-9H2,1-6H3;1H.
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide has a molecular weight of 379.29 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide is sourced from PubChem (CID 111026946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).