1-N',4-N'-bis(1-adamantyl)cyclohexane-1,4-dicarboximidamide

C28H44N4 — CID 171722216

IUPAC1-N',4-N'-bis(1-adamantyl)cyclohexane-1,4-dicarboximidamide
SMILESN/C(=N\C12CC3CC(CC(C3)C1)C2)C1CCC(/C(N)=N/C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C28H44N4/c29-25(31-27-11-17-5-18(12-27)7-19(6-17)13-27)23-1-2-24(4-3-23)26(30)32-28-14-20-8-21(15-28)10-22(9-20)16-28/h17-24H,1-16H2,(H2,29,31)(H2,30,32)
InChIKeyHRNRYYMOKCSXOM-UHFFFAOYSA-N
MW436.69 g/mol
LogP5.44
Rot. Bonds4

About 1-N',4-N'-bis(1-adamantyl)cyclohexane-1,4-dicarboximidamide

1-N',4-N'-bis(1-adamantyl)cyclohexane-1,4-dicarboximidamide (PubChem CID 171722216) has the molecular formula C28H44N4 and a molecular weight of 436.69 g/mol. Its IUPAC name is 1-N',4-N'-bis(1-adamantyl)cyclohexane-1,4-dicarboximidamide.

Molecular Properties

Compound Name1-N',4-N'-bis(1-adamantyl)cyclohexane-1,4-dicarboximidamide
PubChem CID171722216
Molecular FormulaC28H44N4
Molecular Weight436.69 g/mol
Exact Mass436.36
IUPAC Name1-N',4-N'-bis(1-adamantyl)cyclohexane-1,4-dicarboximidamide
SMILESN/C(=N\C12CC3CC(CC(C3)C1)C2)C1CCC(/C(N)=N/C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C28H44N4/c29-25(31-27-11-17-5-18(12-27)7-19(6-17)13-27)23-1-2-24(4-3-23)26(30)32-28-14-20-8-21(15-28)10-22(9-20)16-28/h17-24H,1-16H2,(H2,29,31)(H2,30,32)
InChIKeyHRNRYYMOKCSXOM-UHFFFAOYSA-N
XLogP5.44
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.69
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-1-hydroxyguanidine
CID 62483921
methyl N'-(1-adamantyl)carbamimidothioate
CID 134112347
N'-(1-propan-2-ylcyclopropyl)cyclopropanecarboximidamide
CID 130834824
N'-hydroxycyclopropanecarboximidamide;hydrochloride
CID 53395019
methyl N'-(1-adamantyl)-N-aminocarbamimidothioate iodide
CID 45108729
1-(18O)nitrosoadamantane
CID 10080757
N'-aminocyclopropanecarboximidamide;hydrochloride
CID 13117503
2,3-bis(1-adamantyl)-1-amino-1-carbamimidoylguanidine
CID 21197367
N,N'-bis(1-adamantyl)-2,2-dimethylpropanimidamide
CID 15393138
methyl N-(1-adamantyl)-3,3-dimethylbutanimidate
CID 98127220
N'-hydroxyadamantane-1-carboximidamide
CID 6019767
N'-tert-butyladamantane-1-carboximidamide
CID 63181228

Frequently Asked Questions

What is the IUPAC name of 1-N',4-N'-bis(1-adamantyl)cyclohexane-1,4-dicarboximidamide?
The IUPAC name of 1-N',4-N'-bis(1-adamantyl)cyclohexane-1,4-dicarboximidamide (CID 171722216) is 1-N',4-N'-bis(1-adamantyl)cyclohexane-1,4-dicarboximidamide.
What is the SMILES notation for 1-N',4-N'-bis(1-adamantyl)cyclohexane-1,4-dicarboximidamide?
The canonical SMILES for 1-N',4-N'-bis(1-adamantyl)cyclohexane-1,4-dicarboximidamide is N/C(=N\C12CC3CC(CC(C3)C1)C2)C1CCC(/C(N)=N/C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-N',4-N'-bis(1-adamantyl)cyclohexane-1,4-dicarboximidamide?
The InChIKey is HRNRYYMOKCSXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4/c29-25(31-27-11-17-5-18(12-27)7-19(6-17)13-27)23-1-2-24(4-3-23)26(30)32-28-14-20-8-21(15-28)10-22(9-20)16-28/h17-24H,1-16H2,(H2,29,31)(H2,30,32).
What are the key properties of 1-N',4-N'-bis(1-adamantyl)cyclohexane-1,4-dicarboximidamide?
1-N',4-N'-bis(1-adamantyl)cyclohexane-1,4-dicarboximidamide has a molecular weight of 436.69 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',4-N'-bis(1-adamantyl)cyclohexane-1,4-dicarboximidamide is sourced from PubChem (CID 171722216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).