1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide

C15H35IN4O2S — CID 111691437

IUPAC1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN(C(C)C)C(C)C)NCCCS(C)(=O)=O.I
InChIInChI=1S/C15H34N4O2S.HI/c1-13(2)19(14(3)4)11-7-9-17-15(16-5)18-10-8-12-22(6,20)21;/h13-14H,7-12H2,1-6H3,(H2,16,17,18);1H
InChIKeyQNSODKYKNRIGRQ-UHFFFAOYSA-N
MW462.44 g/mol
LogP1.71
Rot. Bonds10

About 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide

1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 111691437) has the molecular formula C15H35IN4O2S and a molecular weight of 462.44 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID111691437
Molecular FormulaC15H35IN4O2S
Molecular Weight462.44 g/mol
Exact Mass462.15
IUPAC Name1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN(C(C)C)C(C)C)NCCCS(C)(=O)=O.I
InChIInChI=1S/C15H34N4O2S.HI/c1-13(2)19(14(3)4)11-7-9-17-15(16-5)18-10-8-12-22(6,20)21;/h13-14H,7-12H2,1-6H3,(H2,16,17,18);1H
InChIKeyQNSODKYKNRIGRQ-UHFFFAOYSA-N
XLogP1.71
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111247973
2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111943074
2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine
CID 110978687
2-methyl-1-(2-methylpropyl)-3-(3-methylsulfonylpropyl)guanidine
CID 111178214
methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111692185
1-butyl-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111692306
1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111248738
methyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 111692592
3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111691859
1-[3-[di(propan-2-yl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111692570
1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111247040
1-[4-(diethylamino)butyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111691494

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide (CID 111691437) is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide is C/N=C(/NCCCN(C(C)C)C(C)C)NCCCS(C)(=O)=O.I.
What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is QNSODKYKNRIGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N4O2S.HI/c1-13(2)19(14(3)4)11-7-9-17-15(16-5)18-10-8-12-22(6,20)21;/h13-14H,7-12H2,1-6H3,(H2,16,17,18);1H.
What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 462.44 g/mol, XLogP of 1.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111691437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).