1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide

C14H33IN4O3S — CID 111712006

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCCNS(C)(=O)=O.I
InChIInChI=1S/C14H32N4O3S.HI/c1-4-7-13(8-11-19)12-17-14(15-5-2)16-9-6-10-18-22(3,20)21;/h13,18-19H,4-12H2,1-3H3,(H2,15,16,17);1H
InChIKeyBYMRPONZICCYPP-UHFFFAOYSA-N
MW464.41 g/mol
LogP0.90
Rot. Bonds12

About 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide (PubChem CID 111712006) has the molecular formula C14H33IN4O3S and a molecular weight of 464.41 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
PubChem CID111712006
Molecular FormulaC14H33IN4O3S
Molecular Weight464.41 g/mol
Exact Mass464.13
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCCNS(C)(=O)=O.I
InChIInChI=1S/C14H32N4O3S.HI/c1-4-7-13(8-11-19)12-17-14(15-5-2)16-9-6-10-18-22(3,20)21;/h13,18-19H,4-12H2,1-3H3,(H2,15,16,17);1H
InChIKeyBYMRPONZICCYPP-UHFFFAOYSA-N
XLogP0.90
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 50.90
H-Bond Donors ≤ 54
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-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine
CID 111712737
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111713151
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111712226
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111715203
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179938
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111712788
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111712426
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111711882
3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111711938
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111712396
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712409
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-nonylguanidine;hydroiodide
CID 111385956

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide (CID 111712006) is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide is CCCC(CCO)C/N=C(\NCC)NCCCNS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The InChIKey is BYMRPONZICCYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N4O3S.HI/c1-4-7-13(8-11-19)12-17-14(15-5-2)16-9-6-10-18-22(3,20)21;/h13,18-19H,4-12H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide has a molecular weight of 464.41 g/mol, XLogP of 0.90, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111712006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).