2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C18H39IN4O — CID 109385719

IUPAC2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCCCCN(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C18H38N4O.HI/c1-5-19-18(22(4)15-17-11-14-23-16-17)20-12-9-7-6-8-10-13-21(2)3;/h17H,5-16H2,1-4H3,(H,19,20);1H
InChIKeySPTCENKZWATDNL-UHFFFAOYSA-N
MW454.44 g/mol
LogP3.05
Rot. Bonds11

About 2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109385719) has the molecular formula C18H39IN4O and a molecular weight of 454.44 g/mol. Its IUPAC name is 2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109385719
Molecular FormulaC18H39IN4O
Molecular Weight454.44 g/mol
Exact Mass454.22
IUPAC Name2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCCCCN(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C18H38N4O.HI/c1-5-19-18(22(4)15-17-11-14-23-16-17)20-12-9-7-6-8-10-13-21(2)3;/h17H,5-16H2,1-4H3,(H,19,20);1H
InChIKeySPTCENKZWATDNL-UHFFFAOYSA-N
XLogP3.05
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
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-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
2-(3-ethoxypropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383707
3-ethyl-1-methyl-2-[4-(N-methylanilino)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384403
2-(2-cyclopropylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381799
3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382682
3-ethyl-2-[4-(2-methoxyethoxy)butyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386877
methyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate
CID 109386347
3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386932
3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382726
2-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382871
3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386933
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109381993

Frequently Asked Questions

What is the IUPAC name of 2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109385719) is 2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CCCCCCCN(C)C)N(C)CC1CCOC1.I.
What is the InChIKey of 2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is SPTCENKZWATDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O.HI/c1-5-19-18(22(4)15-17-11-14-23-16-17)20-12-9-7-6-8-10-13-21(2)3;/h17H,5-16H2,1-4H3,(H,19,20);1H.
What are the key properties of 2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 454.44 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109385719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).