1,1-bis(1-adamantyl)guanidine

C21H33N3 — CID 18783168

IUPAC1,1-bis(1-adamantyl)guanidine
SMILES[H]/N=C(\N)N(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H33N3/c22-19(23)24(20-7-13-1-14(8-20)3-15(2-13)9-20)21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2,(H3,22,23)
InChIKeyPMSOXCJUJLNDME-UHFFFAOYSA-N
MW327.52 g/mol
LogP4.12
Rot. Bonds2

About 1,1-bis(1-adamantyl)guanidine

1,1-bis(1-adamantyl)guanidine (PubChem CID 18783168) has the molecular formula C21H33N3 and a molecular weight of 327.52 g/mol. Its IUPAC name is 1,1-bis(1-adamantyl)guanidine.

Molecular Properties

Compound Name1,1-bis(1-adamantyl)guanidine
PubChem CID18783168
Molecular FormulaC21H33N3
Molecular Weight327.52 g/mol
Exact Mass327.27
IUPAC Name1,1-bis(1-adamantyl)guanidine
SMILES[H]/N=C(\N)N(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H33N3/c22-19(23)24(20-7-13-1-14(8-20)3-15(2-13)9-20)21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2,(H3,22,23)
InChIKeyPMSOXCJUJLNDME-UHFFFAOYSA-N
XLogP4.12
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(1-adamantyl)guanidine?
The IUPAC name of 1,1-bis(1-adamantyl)guanidine (CID 18783168) is 1,1-bis(1-adamantyl)guanidine.
What is the SMILES notation for 1,1-bis(1-adamantyl)guanidine?
The canonical SMILES for 1,1-bis(1-adamantyl)guanidine is [H]/N=C(\N)N(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1,1-bis(1-adamantyl)guanidine?
The InChIKey is PMSOXCJUJLNDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3/c22-19(23)24(20-7-13-1-14(8-20)3-15(2-13)9-20)21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2,(H3,22,23).
What are the key properties of 1,1-bis(1-adamantyl)guanidine?
1,1-bis(1-adamantyl)guanidine has a molecular weight of 327.52 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(1-adamantyl)guanidine is sourced from PubChem (CID 18783168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).