1-(1-cyanopiperidin-1-ium-1-yl)-N'-(5-hydroxy-2-adamantyl)cyclopropane-1-carboximidamide

C20H31N4O+ — CID 87444556

IUPAC1-(1-cyanopiperidin-1-ium-1-yl)-N'-(5-hydroxy-2-adamantyl)cyclopropane-1-carboximidamide
SMILESN#C[N+]1(C2(/C(N)=N/C3C4CC5CC3CC(O)(C5)C4)CC2)CCCCC1
InChIInChI=1S/C20H31N4O/c21-13-24(6-2-1-3-7-24)20(4-5-20)18(22)23-17-15-8-14-9-16(17)12-19(25,10-14)11-15/h14-17,25H,1-12H2,(H2,22,23)/q+1
InChIKeySONPODXFYIMWJT-UHFFFAOYSA-N
MW343.50 g/mol
LogP2.30
Rot. Bonds3

About 1-(1-cyanopiperidin-1-ium-1-yl)-N'-(5-hydroxy-2-adamantyl)cyclopropane-1-carboximidamide

1-(1-cyanopiperidin-1-ium-1-yl)-N'-(5-hydroxy-2-adamantyl)cyclopropane-1-carboximidamide (PubChem CID 87444556) has the molecular formula C20H31N4O+ and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-(1-cyanopiperidin-1-ium-1-yl)-N'-(5-hydroxy-2-adamantyl)cyclopropane-1-carboximidamide.

Molecular Properties

Compound Name1-(1-cyanopiperidin-1-ium-1-yl)-N'-(5-hydroxy-2-adamantyl)cyclopropane-1-carboximidamide
PubChem CID87444556
Molecular FormulaC20H31N4O+
Molecular Weight343.50 g/mol
Exact Mass343.25
IUPAC Name1-(1-cyanopiperidin-1-ium-1-yl)-N'-(5-hydroxy-2-adamantyl)cyclopropane-1-carboximidamide
SMILESN#C[N+]1(C2(/C(N)=N/C3C4CC5CC3CC(O)(C5)C4)CC2)CCCCC1
InChIInChI=1S/C20H31N4O/c21-13-24(6-2-1-3-7-24)20(4-5-20)18(22)23-17-15-8-14-9-16(17)12-19(25,10-14)11-15/h14-17,25H,1-12H2,(H2,22,23)/q+1
InChIKeySONPODXFYIMWJT-UHFFFAOYSA-N
XLogP2.30
TPSA82.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanopiperidin-1-ium-1-yl)-N'-(5-hydroxy-2-adamantyl)cyclopropane-1-carboximidamide?
The IUPAC name of 1-(1-cyanopiperidin-1-ium-1-yl)-N'-(5-hydroxy-2-adamantyl)cyclopropane-1-carboximidamide (CID 87444556) is 1-(1-cyanopiperidin-1-ium-1-yl)-N'-(5-hydroxy-2-adamantyl)cyclopropane-1-carboximidamide.
What is the SMILES notation for 1-(1-cyanopiperidin-1-ium-1-yl)-N'-(5-hydroxy-2-adamantyl)cyclopropane-1-carboximidamide?
The canonical SMILES for 1-(1-cyanopiperidin-1-ium-1-yl)-N'-(5-hydroxy-2-adamantyl)cyclopropane-1-carboximidamide is N#C[N+]1(C2(/C(N)=N/C3C4CC5CC3CC(O)(C5)C4)CC2)CCCCC1.
What is the InChIKey of 1-(1-cyanopiperidin-1-ium-1-yl)-N'-(5-hydroxy-2-adamantyl)cyclopropane-1-carboximidamide?
The InChIKey is SONPODXFYIMWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N4O/c21-13-24(6-2-1-3-7-24)20(4-5-20)18(22)23-17-15-8-14-9-16(17)12-19(25,10-14)11-15/h14-17,25H,1-12H2,(H2,22,23)/q+1.
What are the key properties of 1-(1-cyanopiperidin-1-ium-1-yl)-N'-(5-hydroxy-2-adamantyl)cyclopropane-1-carboximidamide?
1-(1-cyanopiperidin-1-ium-1-yl)-N'-(5-hydroxy-2-adamantyl)cyclopropane-1-carboximidamide has a molecular weight of 343.50 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanopiperidin-1-ium-1-yl)-N'-(5-hydroxy-2-adamantyl)cyclopropane-1-carboximidamide is sourced from PubChem (CID 87444556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).