1,1,3,3-tetramethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C14H30IN3O2 — CID 111818527

IUPAC1,1,3,3-tetramethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCN(C)C(=NCCCOCC1CCOCC1)N(C)C.I
InChIInChI=1S/C14H29N3O2.HI/c1-16(2)14(17(3)4)15-8-5-9-19-12-13-6-10-18-11-7-13;/h13H,5-12H2,1-4H3;1H
InChIKeyFQSPMNVSABRSJL-UHFFFAOYSA-N
MW399.32 g/mol
LogP1.92
Rot. Bonds6

About 1,1,3,3-tetramethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1,1,3,3-tetramethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111818527) has the molecular formula C14H30IN3O2 and a molecular weight of 399.32 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111818527
Molecular FormulaC14H30IN3O2
Molecular Weight399.32 g/mol
Exact Mass399.14
IUPAC Name1,1,3,3-tetramethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCN(C)C(=NCCCOCC1CCOCC1)N(C)C.I
InChIInChI=1S/C14H29N3O2.HI/c1-16(2)14(17(3)4)15-8-5-9-19-12-13-6-10-18-11-7-13;/h13H,5-12H2,1-4H3;1H
InChIKeyFQSPMNVSABRSJL-UHFFFAOYSA-N
XLogP1.92
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 51.92
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1,1,3,3-tetramethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111818527) is 1,1,3,3-tetramethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CN(C)C(=NCCCOCC1CCOCC1)N(C)C.I.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is FQSPMNVSABRSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2.HI/c1-16(2)14(17(3)4)15-8-5-9-19-12-13-6-10-18-11-7-13;/h13H,5-12H2,1-4H3;1H.
What are the key properties of 1,1,3,3-tetramethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
1,1,3,3-tetramethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 399.32 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111818527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).