2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide

C20H36IN3O2S — CID 111195417

IUPAC2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/CCCS(=O)(=O)Cc1ccccc1)NCC.I
InChIInChI=1S/C20H35N3O2S.HI/c1-4-6-8-12-18(3)23-20(21-5-2)22-15-11-16-26(24,25)17-19-13-9-7-10-14-19;/h7,9-10,13-14,18H,4-6,8,11-12,15-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyDRPOFOOOKBWXQN-UHFFFAOYSA-N
MW509.50 g/mol
LogP4.13
Rot. Bonds12

About 2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide

2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide (PubChem CID 111195417) has the molecular formula C20H36IN3O2S and a molecular weight of 509.50 g/mol. Its IUPAC name is 2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
PubChem CID111195417
Molecular FormulaC20H36IN3O2S
Molecular Weight509.50 g/mol
Exact Mass509.16
IUPAC Name2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/CCCS(=O)(=O)Cc1ccccc1)NCC.I
InChIInChI=1S/C20H35N3O2S.HI/c1-4-6-8-12-18(3)23-20(21-5-2)22-15-11-16-26(24,25)17-19-13-9-7-10-14-19;/h7,9-10,13-14,18H,4-6,8,11-12,15-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyDRPOFOOOKBWXQN-UHFFFAOYSA-N
XLogP4.13
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 54.13
H-Bond Donors ≤ 52
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

2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971733
2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
CID 111247879
1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111171873
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941561
2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111065197
1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111793776
3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942020
2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111196747
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine
CID 111212457
2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine
CID 111882247
3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942021
N-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111195493

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide (CID 111195417) is 2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide is CCCCCC(C)N/C(=N/CCCS(=O)(=O)Cc1ccccc1)NCC.I.
What is the InChIKey of 2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide?
The InChIKey is DRPOFOOOKBWXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2S.HI/c1-4-6-8-12-18(3)23-20(21-5-2)22-15-11-16-26(24,25)17-19-13-9-7-10-14-19;/h7,9-10,13-14,18H,4-6,8,11-12,15-17H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide?
2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide has a molecular weight of 509.50 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111195417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).