1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide

C12H29IN4O2S — CID 111179934

IUPAC1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N/C)NCC(C)C.I
InChIInChI=1S/C12H28N4O2S.HI/c1-6-19(17,18)16(5)9-7-8-14-12(13-4)15-10-11(2)3;/h11H,6-10H2,1-5H3,(H2,13,14,15);1H
InChIKeyPZQPTSHSVGGXSZ-UHFFFAOYSA-N
MW420.36 g/mol
LogP1.10
Rot. Bonds8

About 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide

1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111179934) has the molecular formula C12H29IN4O2S and a molecular weight of 420.36 g/mol. Its IUPAC name is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111179934
Molecular FormulaC12H29IN4O2S
Molecular Weight420.36 g/mol
Exact Mass420.11
IUPAC Name1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N/C)NCC(C)C.I
InChIInChI=1S/C12H28N4O2S.HI/c1-6-19(17,18)16(5)9-7-8-14-12(13-4)15-10-11(2)3;/h11H,6-10H2,1-5H3,(H2,13,14,15);1H
InChIKeyPZQPTSHSVGGXSZ-UHFFFAOYSA-N
XLogP1.10
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 51.10
H-Bond Donors ≤ 52
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-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125976
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402015
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2,3-dimethylguanidine
CID 75462498
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-prop-2-enylguanidine
CID 110982045
1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine
CID 111239183
1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 110954041
1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111392540
1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 110958536
1-[4-(diethylamino)butyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178109
2-methyl-1-(2-methylpropyl)-3-(3-methylsulfonylpropyl)guanidine
CID 111178214
1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine
CID 110958537
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182997

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111179934) is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide is CCS(=O)(=O)N(C)CCCN/C(=N/C)NCC(C)C.I.
What is the InChIKey of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is PZQPTSHSVGGXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4O2S.HI/c1-6-19(17,18)16(5)9-7-8-14-12(13-4)15-10-11(2)3;/h11H,6-10H2,1-5H3,(H2,13,14,15);1H.
What are the key properties of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 420.36 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111179934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).