3-(3-butoxypropyl)-1,1,2-trimethylguanidine;hydroiodide

C11H26IN3O — CID 111239932

IUPAC3-(3-butoxypropyl)-1,1,2-trimethylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/C)N(C)C.I
InChIInChI=1S/C11H25N3O.HI/c1-5-6-9-15-10-7-8-13-11(12-2)14(3)4;/h5-10H2,1-4H3,(H,12,13);1H
InChIKeyAICQCPHIDLMAJG-UHFFFAOYSA-N
MW343.25 g/mol
LogP1.95
Rot. Bonds7

About 3-(3-butoxypropyl)-1,1,2-trimethylguanidine;hydroiodide

3-(3-butoxypropyl)-1,1,2-trimethylguanidine;hydroiodide (PubChem CID 111239932) has the molecular formula C11H26IN3O and a molecular weight of 343.25 g/mol. Its IUPAC name is 3-(3-butoxypropyl)-1,1,2-trimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-(3-butoxypropyl)-1,1,2-trimethylguanidine;hydroiodide
PubChem CID111239932
Molecular FormulaC11H26IN3O
Molecular Weight343.25 g/mol
Exact Mass343.11
IUPAC Name3-(3-butoxypropyl)-1,1,2-trimethylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/C)N(C)C.I
InChIInChI=1S/C11H25N3O.HI/c1-5-6-9-15-10-7-8-13-11(12-2)14(3)4;/h5-10H2,1-4H3,(H,12,13);1H
InChIKeyAICQCPHIDLMAJG-UHFFFAOYSA-N
XLogP1.95
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
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

1,1,2-trimethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 84584169
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-(3-butoxypropyl)-2-methylguanidine
CID 23103881
1-(3-butoxypropyl)-2,3-dimethylguanidine
CID 110914191
1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111238925
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887
1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111239303
1-(3-butoxypropyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111239728
1-(3-butoxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111240064
3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111296357
1-(3-butoxypropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine
CID 111238765
1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine
CID 111239183

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxypropyl)-1,1,2-trimethylguanidine;hydroiodide?
The IUPAC name of 3-(3-butoxypropyl)-1,1,2-trimethylguanidine;hydroiodide (CID 111239932) is 3-(3-butoxypropyl)-1,1,2-trimethylguanidine;hydroiodide.
What is the SMILES notation for 3-(3-butoxypropyl)-1,1,2-trimethylguanidine;hydroiodide?
The canonical SMILES for 3-(3-butoxypropyl)-1,1,2-trimethylguanidine;hydroiodide is CCCCOCCCN/C(=N/C)N(C)C.I.
What is the InChIKey of 3-(3-butoxypropyl)-1,1,2-trimethylguanidine;hydroiodide?
The InChIKey is AICQCPHIDLMAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O.HI/c1-5-6-9-15-10-7-8-13-11(12-2)14(3)4;/h5-10H2,1-4H3,(H,12,13);1H.
What are the key properties of 3-(3-butoxypropyl)-1,1,2-trimethylguanidine;hydroiodide?
3-(3-butoxypropyl)-1,1,2-trimethylguanidine;hydroiodide has a molecular weight of 343.25 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxypropyl)-1,1,2-trimethylguanidine;hydroiodide is sourced from PubChem (CID 111239932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).