1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C14H29IN6O2S — CID 111952298

IUPAC1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCCNS(C)(=O)=O.I
InChIInChI=1S/C14H28N6O2S.HI/c1-6-15-14(16-8-7-9-18-23(5,21)22)17-10-13-11(2)19-20(4)12(13)3;/h18H,6-10H2,1-5H3,(H2,15,16,17);1H
InChIKeyPSXAOSLNIJROLH-UHFFFAOYSA-N
MW472.40 g/mol
LogP0.65
Rot. Bonds8

About 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111952298) has the molecular formula C14H29IN6O2S and a molecular weight of 472.40 g/mol. Its IUPAC name is 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111952298
Molecular FormulaC14H29IN6O2S
Molecular Weight472.40 g/mol
Exact Mass472.11
IUPAC Name1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCCNS(C)(=O)=O.I
InChIInChI=1S/C14H28N6O2S.HI/c1-6-15-14(16-8-7-9-18-23(5,21)22)17-10-13-11(2)19-20(4)12(13)3;/h18H,6-10H2,1-5H3,(H2,15,16,17);1H
InChIKeyPSXAOSLNIJROLH-UHFFFAOYSA-N
XLogP0.65
TPSA100.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-3-(2-ethylsulfonylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951784
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951593
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785408
1-[4-(diethylamino)butyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952532
1-ethyl-3-(4-methylpentyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951171
1-(3-ethoxypropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782664
ethyl 4-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]butanoate
CID 111951431
1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952253
1-ethyl-3-prop-2-ynyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950612
1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951089
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952426

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111952298) is 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(C)c1C)NCCCNS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is PSXAOSLNIJROLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N6O2S.HI/c1-6-15-14(16-8-7-9-18-23(5,21)22)17-10-13-11(2)19-20(4)12(13)3;/h18H,6-10H2,1-5H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 472.40 g/mol, XLogP of 0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111952298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).