1,1,3,3-tetramethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide

C14H30IN3O — CID 111800069

IUPAC1,1,3,3-tetramethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCC(C)C1OCCCC1CN=C(N(C)C)N(C)C.I
InChIInChI=1S/C14H29N3O.HI/c1-11(2)13-12(8-7-9-18-13)10-15-14(16(3)4)17(5)6;/h11-13H,7-10H2,1-6H3;1H
InChIKeyCVKHZBKVKGGRDS-UHFFFAOYSA-N
MW383.32 g/mol
LogP2.53
Rot. Bonds3

About 1,1,3,3-tetramethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide

1,1,3,3-tetramethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111800069) has the molecular formula C14H30IN3O and a molecular weight of 383.32 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111800069
Molecular FormulaC14H30IN3O
Molecular Weight383.32 g/mol
Exact Mass383.14
IUPAC Name1,1,3,3-tetramethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCC(C)C1OCCCC1CN=C(N(C)C)N(C)C.I
InChIInChI=1S/C14H29N3O.HI/c1-11(2)13-12(8-7-9-18-13)10-15-14(16(3)4)17(5)6;/h11-13H,7-10H2,1-6H3;1H
InChIKeyCVKHZBKVKGGRDS-UHFFFAOYSA-N
XLogP2.53
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,1,3,3-tetramethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide (CID 111800069) is 1,1,3,3-tetramethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide is CC(C)C1OCCCC1CN=C(N(C)C)N(C)C.I.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is CVKHZBKVKGGRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O.HI/c1-11(2)13-12(8-7-9-18-13)10-15-14(16(3)4)17(5)6;/h11-13H,7-10H2,1-6H3;1H.
What are the key properties of 1,1,3,3-tetramethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide?
1,1,3,3-tetramethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 383.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111800069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).