2,3-bis(1-adamantyl)-1-amino-1-carbamimidoylguanidine

C22H36N6 — CID 21197367

IUPAC2,3-bis(1-adamantyl)-1-amino-1-carbamimidoylguanidine
SMILES[H]/N=C(\N)N(N)/C(=N\C12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H36N6/c23-19(24)28(25)20(26-21-7-13-1-14(8-21)3-15(2-13)9-21)27-22-10-16-4-17(11-22)6-18(5-16)12-22/h13-18H,1-12,25H2,(H3,23,24)(H,26,27)
InChIKeyYDCVYONJZXZFOU-UHFFFAOYSA-N
MW384.57 g/mol
LogP2.94
Rot. Bonds2

About 2,3-bis(1-adamantyl)-1-amino-1-carbamimidoylguanidine

2,3-bis(1-adamantyl)-1-amino-1-carbamimidoylguanidine (PubChem CID 21197367) has the molecular formula C22H36N6 and a molecular weight of 384.57 g/mol. Its IUPAC name is 2,3-bis(1-adamantyl)-1-amino-1-carbamimidoylguanidine.

Molecular Properties

Compound Name2,3-bis(1-adamantyl)-1-amino-1-carbamimidoylguanidine
PubChem CID21197367
Molecular FormulaC22H36N6
Molecular Weight384.57 g/mol
Exact Mass384.30
IUPAC Name2,3-bis(1-adamantyl)-1-amino-1-carbamimidoylguanidine
SMILES[H]/N=C(\N)N(N)/C(=N\C12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H36N6/c23-19(24)28(25)20(26-21-7-13-1-14(8-21)3-15(2-13)9-21)27-22-10-16-4-17(11-22)6-18(5-16)12-22/h13-18H,1-12,25H2,(H3,23,24)(H,26,27)
InChIKeyYDCVYONJZXZFOU-UHFFFAOYSA-N
XLogP2.94
TPSA103.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1-bis(1-adamantyl)guanidine
CID 18783168
N,N'-bis(1-adamantyl)-2,2-dimethylpropanimidamide
CID 15393138
2-(1-adamantyl)-1-hydroxyguanidine
CID 62483921
3-(1-adamantyl)-1-[3-[4-[3-[1-adamantylcarbamoyl(carbamimidoyl)amino]propyl]piperazin-1-yl]propyl]-1-carbamimidoylurea
CID 54145853
1-(1-adamantyl)-2-methylguanidine;hydrochloride
CID 170901489
1-N',4-N'-bis(1-adamantyl)cyclohexane-1,4-dicarboximidamide
CID 171722216
methyl N'-(1-adamantyl)carbamimidothioate
CID 134112347
N-(1-adamantyl)-2-amino-2-ethylbutanamide
CID 79810373
methyl N'-(1-adamantyl)-N-aminocarbamimidothioate iodide
CID 45108729
sodium N-(1-adamantyl)carbamodithioate
CID 71677625
N-(1-adamantyl)-2,2,3,3,3-pentafluoropropanamide
CID 102055809
N-(1-adamantyl)-2,2-difluoro-2-sulfamoylacetamide
CID 129295001

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(1-adamantyl)-1-amino-1-carbamimidoylguanidine?
The IUPAC name of 2,3-bis(1-adamantyl)-1-amino-1-carbamimidoylguanidine (CID 21197367) is 2,3-bis(1-adamantyl)-1-amino-1-carbamimidoylguanidine.
What is the SMILES notation for 2,3-bis(1-adamantyl)-1-amino-1-carbamimidoylguanidine?
The canonical SMILES for 2,3-bis(1-adamantyl)-1-amino-1-carbamimidoylguanidine is [H]/N=C(\N)N(N)/C(=N\C12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2,3-bis(1-adamantyl)-1-amino-1-carbamimidoylguanidine?
The InChIKey is YDCVYONJZXZFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6/c23-19(24)28(25)20(26-21-7-13-1-14(8-21)3-15(2-13)9-21)27-22-10-16-4-17(11-22)6-18(5-16)12-22/h13-18H,1-12,25H2,(H3,23,24)(H,26,27).
What are the key properties of 2,3-bis(1-adamantyl)-1-amino-1-carbamimidoylguanidine?
2,3-bis(1-adamantyl)-1-amino-1-carbamimidoylguanidine has a molecular weight of 384.57 g/mol, XLogP of 2.94, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1-adamantyl)-1-amino-1-carbamimidoylguanidine is sourced from PubChem (CID 21197367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).