4-[4-[(1-adamantylamino)methyl]pyridin-1-ium-1-yl]oxy-N-(pyridin-4-ylmethyl)adamantan-1-amine

C32H43N4O+ — CID 123315834

IUPAC4-[4-[(1-adamantylamino)methyl]pyridin-1-ium-1-yl]oxy-N-(pyridin-4-ylmethyl)adamantan-1-amine
SMILESc1cc(CNC23CC4CC(C2)C(O[n+]2ccc(CNC56CC7CC(CC(C7)C5)C6)cc2)C(C4)C3)ccn1
InChIInChI=1S/C32H43N4O/c1-5-33-6-2-22(1)20-35-32-17-27-12-28(18-32)30(29(13-27)19-32)37-36-7-3-23(4-8-36)21-34-31-14-24-9-25(15-31)11-26(10-24)16-31/h1-8,24-30,34-35H,9-21H2/q+1
InChIKeyMRFCXXICILLYFA-UHFFFAOYSA-N
MW499.72 g/mol
LogP4.59
Rot. Bonds8

About 4-[4-[(1-adamantylamino)methyl]pyridin-1-ium-1-yl]oxy-N-(pyridin-4-ylmethyl)adamantan-1-amine

4-[4-[(1-adamantylamino)methyl]pyridin-1-ium-1-yl]oxy-N-(pyridin-4-ylmethyl)adamantan-1-amine (PubChem CID 123315834) has the molecular formula C32H43N4O+ and a molecular weight of 499.72 g/mol. Its IUPAC name is 4-[4-[(1-adamantylamino)methyl]pyridin-1-ium-1-yl]oxy-N-(pyridin-4-ylmethyl)adamantan-1-amine.

Molecular Properties

Compound Name4-[4-[(1-adamantylamino)methyl]pyridin-1-ium-1-yl]oxy-N-(pyridin-4-ylmethyl)adamantan-1-amine
PubChem CID123315834
Molecular FormulaC32H43N4O+
Molecular Weight499.72 g/mol
Exact Mass499.34
IUPAC Name4-[4-[(1-adamantylamino)methyl]pyridin-1-ium-1-yl]oxy-N-(pyridin-4-ylmethyl)adamantan-1-amine
SMILESc1cc(CNC23CC4CC(C2)C(O[n+]2ccc(CNC56CC7CC(CC(C7)C5)C6)cc2)C(C4)C3)ccn1
InChIInChI=1S/C32H43N4O/c1-5-33-6-2-22(1)20-35-32-17-27-12-28(18-32)30(29(13-27)19-32)37-36-7-3-23(4-8-36)21-34-31-14-24-9-25(15-31)11-26(10-24)16-31/h1-8,24-30,34-35H,9-21H2/q+1
InChIKeyMRFCXXICILLYFA-UHFFFAOYSA-N
XLogP4.59
TPSA50.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.72
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[4-[(1-adamantylamino)methyl]pyridin-1-ium-1-yl]oxy-N-(pyridin-4-ylmethyl)adamantan-1-amine with MolForge

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Related Compounds

N-(pyrimidin-5-ylmethyl)adamantan-1-amine
CID 62758937
N-[(4-trimethylsilylphenyl)methyl]adamantan-1-amine
CID 71609932
3,5-dimethyl-N-(pyridin-4-ylmethyl)adamantan-1-amine;dihydrochloride
CID 163325426
N'-(1-adamantyl)-N-(pyridin-4-ylmethyl)oxamide
CID 108518278
N-[(4-propan-2-ylphenyl)methyl]adamantan-1-amine
CID 4721713
N-[(6-methoxy-3-pyridinyl)methyl]adamantan-1-amine
CID 114936254
N'-[[4-[(1-adamantylamino)methyl]phenyl]methyl]hexane-1,6-diamine
CID 102523587
N-[(3,5-difluorophenyl)methyl]adamantan-1-amine
CID 115978330
4-[(1-tricyclo[4.3.1.13,8]undecanylamino)methyl]benzonitrile
CID 123288938
methyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate
CID 58415743
O-(pyridin-4-ylmethylamino)hydroxylamine
CID 142271558
N-[[3-[[(3-ethylphenyl)methylamino]methyl]phenyl]methyl]adamantan-1-amine
CID 166849379

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-adamantylamino)methyl]pyridin-1-ium-1-yl]oxy-N-(pyridin-4-ylmethyl)adamantan-1-amine?
The IUPAC name of 4-[4-[(1-adamantylamino)methyl]pyridin-1-ium-1-yl]oxy-N-(pyridin-4-ylmethyl)adamantan-1-amine (CID 123315834) is 4-[4-[(1-adamantylamino)methyl]pyridin-1-ium-1-yl]oxy-N-(pyridin-4-ylmethyl)adamantan-1-amine.
What is the SMILES notation for 4-[4-[(1-adamantylamino)methyl]pyridin-1-ium-1-yl]oxy-N-(pyridin-4-ylmethyl)adamantan-1-amine?
The canonical SMILES for 4-[4-[(1-adamantylamino)methyl]pyridin-1-ium-1-yl]oxy-N-(pyridin-4-ylmethyl)adamantan-1-amine is c1cc(CNC23CC4CC(C2)C(O[n+]2ccc(CNC56CC7CC(CC(C7)C5)C6)cc2)C(C4)C3)ccn1.
What is the InChIKey of 4-[4-[(1-adamantylamino)methyl]pyridin-1-ium-1-yl]oxy-N-(pyridin-4-ylmethyl)adamantan-1-amine?
The InChIKey is MRFCXXICILLYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N4O/c1-5-33-6-2-22(1)20-35-32-17-27-12-28(18-32)30(29(13-27)19-32)37-36-7-3-23(4-8-36)21-34-31-14-24-9-25(15-31)11-26(10-24)16-31/h1-8,24-30,34-35H,9-21H2/q+1.
What are the key properties of 4-[4-[(1-adamantylamino)methyl]pyridin-1-ium-1-yl]oxy-N-(pyridin-4-ylmethyl)adamantan-1-amine?
4-[4-[(1-adamantylamino)methyl]pyridin-1-ium-1-yl]oxy-N-(pyridin-4-ylmethyl)adamantan-1-amine has a molecular weight of 499.72 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1-adamantylamino)methyl]pyridin-1-ium-1-yl]oxy-N-(pyridin-4-ylmethyl)adamantan-1-amine is sourced from PubChem (CID 123315834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).