1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-octan-2-ylguanidine;hydroiodide

C19H35IN4O2S — CID 111212854

IUPAC1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N/Cc1ccccc1NS(C)(=O)=O)NCC.I
InChIInChI=1S/C19H34N4O2S.HI/c1-5-7-8-9-12-16(3)22-19(20-6-2)21-15-17-13-10-11-14-18(17)23-26(4,24)25;/h10-11,13-14,16,23H,5-9,12,15H2,1-4H3,(H2,20,21,22);1H
InChIKeySQBAWPWLULCIJC-UHFFFAOYSA-N
MW510.49 g/mol
LogP4.09
Rot. Bonds11

About 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-octan-2-ylguanidine;hydroiodide

1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-octan-2-ylguanidine;hydroiodide (PubChem CID 111212854) has the molecular formula C19H35IN4O2S and a molecular weight of 510.49 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-octan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-octan-2-ylguanidine;hydroiodide
PubChem CID111212854
Molecular FormulaC19H35IN4O2S
Molecular Weight510.49 g/mol
Exact Mass510.15
IUPAC Name1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N/Cc1ccccc1NS(C)(=O)=O)NCC.I
InChIInChI=1S/C19H34N4O2S.HI/c1-5-7-8-9-12-16(3)22-19(20-6-2)21-15-17-13-10-11-14-18(17)23-26(4,24)25;/h10-11,13-14,16,23H,5-9,12,15H2,1-4H3,(H2,20,21,22);1H
InChIKeySQBAWPWLULCIJC-UHFFFAOYSA-N
XLogP4.09
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 54.09
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-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111635509
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
CID 111248521
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine
CID 111212457
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111199894
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111266568
1-ethyl-3-octan-2-yl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111212240
1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111694293
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339502
1-ethyl-3-heptan-2-yl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111194747
1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111793776
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
CID 111010781
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685291

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-octan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-octan-2-ylguanidine;hydroiodide (CID 111212854) is 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-octan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-octan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-octan-2-ylguanidine;hydroiodide is CCCCCCC(C)N/C(=N/Cc1ccccc1NS(C)(=O)=O)NCC.I.
What is the InChIKey of 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-octan-2-ylguanidine;hydroiodide?
The InChIKey is SQBAWPWLULCIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2S.HI/c1-5-7-8-9-12-16(3)22-19(20-6-2)21-15-17-13-10-11-14-18(17)23-26(4,24)25;/h10-11,13-14,16,23H,5-9,12,15H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-octan-2-ylguanidine;hydroiodide?
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-octan-2-ylguanidine;hydroiodide has a molecular weight of 510.49 g/mol, XLogP of 4.09, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-octan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111212854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).