1,2-bis(5-hydroxy-2-adamantyl)guanidine

C21H33N3O2 — CID 18751866

IUPAC1,2-bis(5-hydroxy-2-adamantyl)guanidine
SMILESN/C(=N\C1C2CC3CC1CC(O)(C3)C2)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C21H33N3O2/c22-19(23-17-13-1-11-2-14(17)8-20(25,5-11)7-13)24-18-15-3-12-4-16(18)10-21(26,6-12)9-15/h11-18,25-26H,1-10H2,(H3,22,23,24)
InChIKeyCYAPLNXWRMXKPX-UHFFFAOYSA-N
MW359.51 g/mol
LogP1.77
Rot. Bonds2

About 1,2-bis(5-hydroxy-2-adamantyl)guanidine

1,2-bis(5-hydroxy-2-adamantyl)guanidine (PubChem CID 18751866) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1,2-bis(5-hydroxy-2-adamantyl)guanidine.

Molecular Properties

Compound Name1,2-bis(5-hydroxy-2-adamantyl)guanidine
PubChem CID18751866
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name1,2-bis(5-hydroxy-2-adamantyl)guanidine
SMILESN/C(=N\C1C2CC3CC1CC(O)(C3)C2)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C21H33N3O2/c22-19(23-17-13-1-11-2-14(17)8-20(25,5-11)7-13)24-18-15-3-12-4-16(18)10-21(26,6-12)9-15/h11-18,25-26H,1-10H2,(H3,22,23,24)
InChIKeyCYAPLNXWRMXKPX-UHFFFAOYSA-N
XLogP1.77
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 1,2-bis(5-hydroxy-2-adamantyl)guanidine?
The IUPAC name of 1,2-bis(5-hydroxy-2-adamantyl)guanidine (CID 18751866) is 1,2-bis(5-hydroxy-2-adamantyl)guanidine.
What is the SMILES notation for 1,2-bis(5-hydroxy-2-adamantyl)guanidine?
The canonical SMILES for 1,2-bis(5-hydroxy-2-adamantyl)guanidine is N/C(=N\C1C2CC3CC1CC(O)(C3)C2)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 1,2-bis(5-hydroxy-2-adamantyl)guanidine?
The InChIKey is CYAPLNXWRMXKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c22-19(23-17-13-1-11-2-14(17)8-20(25,5-11)7-13)24-18-15-3-12-4-16(18)10-21(26,6-12)9-15/h11-18,25-26H,1-10H2,(H3,22,23,24).
What are the key properties of 1,2-bis(5-hydroxy-2-adamantyl)guanidine?
1,2-bis(5-hydroxy-2-adamantyl)guanidine has a molecular weight of 359.51 g/mol, XLogP of 1.77, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(5-hydroxy-2-adamantyl)guanidine is sourced from PubChem (CID 18751866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).