1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide

C12H28IN3O — CID 111195219

IUPAC1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/CCO)NCC.I
InChIInChI=1S/C12H27N3O.HI/c1-4-6-7-8-11(3)15-12(13-5-2)14-9-10-16;/h11,16H,4-10H2,1-3H3,(H2,13,14,15);1H
InChIKeyPXOSEOVIUBYXNN-UHFFFAOYSA-N
MW357.28 g/mol
LogP2.12
Rot. Bonds8

About 1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide

1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide (PubChem CID 111195219) has the molecular formula C12H28IN3O and a molecular weight of 357.28 g/mol. Its IUPAC name is 1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
PubChem CID111195219
Molecular FormulaC12H28IN3O
Molecular Weight357.28 g/mol
Exact Mass357.13
IUPAC Name1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/CCO)NCC.I
InChIInChI=1S/C12H27N3O.HI/c1-4-6-7-8-11(3)15-12(13-5-2)14-9-10-16;/h11,16H,4-10H2,1-3H3,(H2,13,14,15);1H
InChIKeyPXOSEOVIUBYXNN-UHFFFAOYSA-N
XLogP2.12
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide
CID 111195815
1-ethyl-3-heptan-2-yl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111195085
1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111195091
1-ethyl-3-octan-2-yl-2-prop-2-ynylguanidine;hydroiodide
CID 111212968
2-(cyclopropylmethyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195113
1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide
CID 111001608
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine
CID 111212645
1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide
CID 111235092
1-ethyl-3-heptan-2-yl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111195433
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-octan-2-ylguanidine
CID 111212487
2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-heptan-2-ylguanidine
CID 111762505
1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide
CID 111212512

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide (CID 111195219) is 1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide is CCCCCC(C)N/C(=N/CCO)NCC.I.
What is the InChIKey of 1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide?
The InChIKey is PXOSEOVIUBYXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O.HI/c1-4-6-7-8-11(3)15-12(13-5-2)14-9-10-16;/h11,16H,4-10H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of 1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide?
1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide has a molecular weight of 357.28 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111195219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).