1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide

C16H37IN4O2S — CID 111782379

IUPAC1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCCCC(C)C)NCC(C)(C)NS(C)(=O)=O.I
InChIInChI=1S/C16H36N4O2S.HI/c1-14(2)11-9-7-8-10-12-18-15(17-5)19-13-16(3,4)20-23(6,21)22;/h14,20H,7-13H2,1-6H3,(H2,17,18,19);1H
InChIKeyYFPJTNPFIFAJBZ-UHFFFAOYSA-N
MW476.47 g/mol
LogP2.70
Rot. Bonds11

About 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide

1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide (PubChem CID 111782379) has the molecular formula C16H37IN4O2S and a molecular weight of 476.47 g/mol. Its IUPAC name is 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
PubChem CID111782379
Molecular FormulaC16H37IN4O2S
Molecular Weight476.47 g/mol
Exact Mass476.17
IUPAC Name1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCCCC(C)C)NCC(C)(C)NS(C)(=O)=O.I
InChIInChI=1S/C16H36N4O2S.HI/c1-14(2)11-9-7-8-10-12-18-15(17-5)19-13-16(3,4)20-23(6,21)22;/h14,20H,7-13H2,1-6H3,(H2,17,18,19);1H
InChIKeyYFPJTNPFIFAJBZ-UHFFFAOYSA-N
XLogP2.70
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 52.70
H-Bond Donors ≤ 53
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-(methanesulfonamido)propyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204891
1-(2-tert-butylsulfonylethyl)-2-methyl-3-(7-methyloctyl)guanidine
CID 111573707
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111780415
1-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111779047
2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111943074
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111787580
N-[2-methyl-1-(4-methylpentylamino)propan-2-yl]methanesulfonamide
CID 83156501
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111785516
2-methyl-1-(7-methyloctyl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111204848
1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
CID 111782794
2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine
CID 110978687
1-(2-methoxyethyl)-2-methyl-3-(7-methyloctyl)guanidine
CID 110941010

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide (CID 111782379) is 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide is C/N=C(\NCCCCCCC(C)C)NCC(C)(C)NS(C)(=O)=O.I.
What is the InChIKey of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide?
The InChIKey is YFPJTNPFIFAJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N4O2S.HI/c1-14(2)11-9-7-8-10-12-18-15(17-5)19-13-16(3,4)20-23(6,21)22;/h14,20H,7-13H2,1-6H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide?
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide has a molecular weight of 476.47 g/mol, XLogP of 2.70, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide is sourced from PubChem (CID 111782379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).