1-[3-(cyclopropylmethoxy)propyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide

C16H34IN3O3S — CID 111635058

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCOCC1CC1)NCC(C)(C)CCS(C)(=O)=O.I
InChIInChI=1S/C16H33N3O3S.HI/c1-16(2,8-11-23(4,20)21)13-19-15(17-3)18-9-5-10-22-12-14-6-7-14;/h14H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeySSMXNCZNNQCCOY-UHFFFAOYSA-N
MW475.44 g/mol
LogP2.05
Rot. Bonds11

About 1-[3-(cyclopropylmethoxy)propyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide (PubChem CID 111635058) has the molecular formula C16H34IN3O3S and a molecular weight of 475.44 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide
PubChem CID111635058
Molecular FormulaC16H34IN3O3S
Molecular Weight475.44 g/mol
Exact Mass475.14
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCOCC1CC1)NCC(C)(C)CCS(C)(=O)=O.I
InChIInChI=1S/C16H33N3O3S.HI/c1-16(2,8-11-23(4,20)21)13-19-15(17-3)18-9-5-10-22-12-14-6-7-14;/h14H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeySSMXNCZNNQCCOY-UHFFFAOYSA-N
XLogP2.05
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 52.05
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-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111634883
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
1-[3-(cyclopropylmethoxy)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111608226
1-tert-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 110966907
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111392645
1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111768078
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine
CID 111768061
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111634880
1-[2-(cyclopropylmethoxy)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111763261
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111392351
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-methylguanidine
CID 84584168
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111151016

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide (CID 111635058) is 1-[3-(cyclopropylmethoxy)propyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide is C/N=C(/NCCCOCC1CC1)NCC(C)(C)CCS(C)(=O)=O.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide?
The InChIKey is SSMXNCZNNQCCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O3S.HI/c1-16(2,8-11-23(4,20)21)13-19-15(17-3)18-9-5-10-22-12-14-6-7-14;/h14H,5-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide has a molecular weight of 475.44 g/mol, XLogP of 2.05, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111635058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).