2-ethyl-3-heptan-2-yl-1,1-dimethylguanidine;hydroiodide

C12H28IN3 — CID 111194939

IUPAC2-ethyl-3-heptan-2-yl-1,1-dimethylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/CC)N(C)C.I
InChIInChI=1S/C12H27N3.HI/c1-6-8-9-10-11(3)14-12(13-7-2)15(4)5;/h11H,6-10H2,1-5H3,(H,13,14);1H
InChIKeyRHCXLJZWDFEDRI-UHFFFAOYSA-N
MW341.28 g/mol
LogP3.10
Rot. Bonds6

About 2-ethyl-3-heptan-2-yl-1,1-dimethylguanidine;hydroiodide

2-ethyl-3-heptan-2-yl-1,1-dimethylguanidine;hydroiodide (PubChem CID 111194939) has the molecular formula C12H28IN3 and a molecular weight of 341.28 g/mol. Its IUPAC name is 2-ethyl-3-heptan-2-yl-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-ethyl-3-heptan-2-yl-1,1-dimethylguanidine;hydroiodide
PubChem CID111194939
Molecular FormulaC12H28IN3
Molecular Weight341.28 g/mol
Exact Mass341.13
IUPAC Name2-ethyl-3-heptan-2-yl-1,1-dimethylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/CC)N(C)C.I
InChIInChI=1S/C12H27N3.HI/c1-6-8-9-10-11(3)14-12(13-7-2)15(4)5;/h11H,6-10H2,1-5H3,(H,13,14);1H
InChIKeyRHCXLJZWDFEDRI-UHFFFAOYSA-N
XLogP3.10
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-(4-cyclohexylbutan-2-yl)-2-ethyl-1,1-dimethylguanidine;hydroiodide
CID 109482866
2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769420
N,N'-di(heptan-2-yl)-2,3-dihydroxybutanediamide
CID 21340416
2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111212987
2-ethyl-1-heptan-2-yl-3-(2-methylcyclopropyl)guanidine
CID 111195864
(2R)-N,N-dimethyl-2-[[(2S)-octan-2-yl]carbamoylamino]propanamide
CID 97027546
2-[ethyl(methyl)amino]-N-heptan-2-ylacetamide
CID 71891384
2-[[(heptan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111195585
1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111195219
N-hexadecan-2-ylhydroxylamine
CID 54390562
(2S)-2-(dimethylamino)-N-[(2R)-heptan-2-yl]-3-methylbutanamide
CID 97027520
2-(dimethylamino)-N-heptan-2-yl-3-methylbutanamide
CID 71878401

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-heptan-2-yl-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 2-ethyl-3-heptan-2-yl-1,1-dimethylguanidine;hydroiodide (CID 111194939) is 2-ethyl-3-heptan-2-yl-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 2-ethyl-3-heptan-2-yl-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 2-ethyl-3-heptan-2-yl-1,1-dimethylguanidine;hydroiodide is CCCCCC(C)N/C(=N/CC)N(C)C.I.
What is the InChIKey of 2-ethyl-3-heptan-2-yl-1,1-dimethylguanidine;hydroiodide?
The InChIKey is RHCXLJZWDFEDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3.HI/c1-6-8-9-10-11(3)14-12(13-7-2)15(4)5;/h11H,6-10H2,1-5H3,(H,13,14);1H.
What are the key properties of 2-ethyl-3-heptan-2-yl-1,1-dimethylguanidine;hydroiodide?
2-ethyl-3-heptan-2-yl-1,1-dimethylguanidine;hydroiodide has a molecular weight of 341.28 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-heptan-2-yl-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111194939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).