1-ethyl-3-octan-2-yl-2-prop-2-ynylguanidine;hydroiodide

C14H28IN3 — CID 111212968

IUPAC1-ethyl-3-octan-2-yl-2-prop-2-ynylguanidine;hydroiodide
SMILESC#CC/N=C(\NCC)NC(C)CCCCCC.I
InChIInChI=1S/C14H27N3.HI/c1-5-8-9-10-11-13(4)17-14(15-7-3)16-12-6-2;/h2,13H,5,7-12H2,1,3-4H3,(H2,15,16,17);1H
InChIKeyOGUPWNRHSZXQPP-UHFFFAOYSA-N
MW365.30 g/mol
LogP3.15
Rot. Bonds8

About 1-ethyl-3-octan-2-yl-2-prop-2-ynylguanidine;hydroiodide

1-ethyl-3-octan-2-yl-2-prop-2-ynylguanidine;hydroiodide (PubChem CID 111212968) has the molecular formula C14H28IN3 and a molecular weight of 365.30 g/mol. Its IUPAC name is 1-ethyl-3-octan-2-yl-2-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-octan-2-yl-2-prop-2-ynylguanidine;hydroiodide
PubChem CID111212968
Molecular FormulaC14H28IN3
Molecular Weight365.30 g/mol
Exact Mass365.13
IUPAC Name1-ethyl-3-octan-2-yl-2-prop-2-ynylguanidine;hydroiodide
SMILESC#CC/N=C(\NCC)NC(C)CCCCCC.I
InChIInChI=1S/C14H27N3.HI/c1-5-8-9-10-11-13(4)17-14(15-7-3)16-12-6-2;/h2,13H,5,7-12H2,1,3-4H3,(H2,15,16,17);1H
InChIKeyOGUPWNRHSZXQPP-UHFFFAOYSA-N
XLogP3.15
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111195219
2-(cyclopropylmethyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195113
2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide
CID 111212817
2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111212987
1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-octan-2-ylguanidine
CID 111828793
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-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine
CID 111212645
1-ethyl-3-octan-2-ylurea
CID 56827686
1-ethyl-3-[(2S)-octan-2-yl]urea
CID 94866604
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212368
1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111195091

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-octan-2-yl-2-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-octan-2-yl-2-prop-2-ynylguanidine;hydroiodide (CID 111212968) is 1-ethyl-3-octan-2-yl-2-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-octan-2-yl-2-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-octan-2-yl-2-prop-2-ynylguanidine;hydroiodide is C#CC/N=C(\NCC)NC(C)CCCCCC.I.
What is the InChIKey of 1-ethyl-3-octan-2-yl-2-prop-2-ynylguanidine;hydroiodide?
The InChIKey is OGUPWNRHSZXQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3.HI/c1-5-8-9-10-11-13(4)17-14(15-7-3)16-12-6-2;/h2,13H,5,7-12H2,1,3-4H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-3-octan-2-yl-2-prop-2-ynylguanidine;hydroiodide?
1-ethyl-3-octan-2-yl-2-prop-2-ynylguanidine;hydroiodide has a molecular weight of 365.30 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-octan-2-yl-2-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 111212968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).