1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide

C14H34IN5O2S — CID 111248738

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCNS(C)(=O)=O)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C14H33N5O2S.HI/c1-12(2)19(13(3)4)11-10-17-14(15-5)16-8-7-9-18-22(6,20)21;/h12-13,18H,7-11H2,1-6H3,(H2,15,16,17);1H
InChIKeyXYEAHBKXYNETHW-UHFFFAOYSA-N
MW463.43 g/mol
LogP0.83
Rot. Bonds10

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide

1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111248738) has the molecular formula C14H34IN5O2S and a molecular weight of 463.43 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
PubChem CID111248738
Molecular FormulaC14H34IN5O2S
Molecular Weight463.43 g/mol
Exact Mass463.15
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCNS(C)(=O)=O)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C14H33N5O2S.HI/c1-12(2)19(13(3)4)11-10-17-14(15-5)16-8-7-9-18-22(6,20)21;/h12-13,18H,7-11H2,1-6H3,(H2,15,16,17);1H
InChIKeyXYEAHBKXYNETHW-UHFFFAOYSA-N
XLogP0.83
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 50.83
H-Bond Donors ≤ 53
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
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204891
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111247268
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111691437
1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111247040
1-butan-2-yl-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 110944263
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628178
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111248898
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111180111
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931914
methyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111247572
1-[3-(methanesulfonamido)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406998

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide (CID 111248738) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCNS(C)(=O)=O)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is XYEAHBKXYNETHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H33N5O2S.HI/c1-12(2)19(13(3)4)11-10-17-14(15-5)16-8-7-9-18-22(6,20)21;/h12-13,18H,7-11H2,1-6H3,(H2,15,16,17);1H.
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide?
1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 463.43 g/mol, XLogP of 0.83, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111248738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).