2-(1-adamantylmethyl)-1-[5-(azocan-1-yl)pentyl]guanidine;dihydrochloride

C24H46Cl2N4 — CID 22500553

IUPAC2-(1-adamantylmethyl)-1-[5-(azocan-1-yl)pentyl]guanidine;dihydrochloride
SMILESCl.Cl.N/C(=N\CC12CC3CC(CC(C3)C1)C2)NCCCCCN1CCCCCCC1
InChIInChI=1S/C24H44N4.2ClH/c25-23(26-9-5-4-8-12-28-10-6-2-1-3-7-11-28)27-19-24-16-20-13-21(17-24)15-22(14-20)18-24;;/h20-22H,1-19H2,(H3,25,26,27);2*1H
InChIKeyWMDDYXXWNZGEFM-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.39
Rot. Bonds8

About 2-(1-adamantylmethyl)-1-[5-(azocan-1-yl)pentyl]guanidine;dihydrochloride

2-(1-adamantylmethyl)-1-[5-(azocan-1-yl)pentyl]guanidine;dihydrochloride (PubChem CID 22500553) has the molecular formula C24H46Cl2N4 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-(1-adamantylmethyl)-1-[5-(azocan-1-yl)pentyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-(1-adamantylmethyl)-1-[5-(azocan-1-yl)pentyl]guanidine;dihydrochloride
PubChem CID22500553
Molecular FormulaC24H46Cl2N4
Molecular Weight461.57 g/mol
Exact Mass460.31
IUPAC Name2-(1-adamantylmethyl)-1-[5-(azocan-1-yl)pentyl]guanidine;dihydrochloride
SMILESCl.Cl.N/C(=N\CC12CC3CC(CC(C3)C1)C2)NCCCCCN1CCCCCCC1
InChIInChI=1S/C24H44N4.2ClH/c25-23(26-9-5-4-8-12-28-10-6-2-1-3-7-11-28)27-19-24-16-20-13-21(17-24)15-22(14-20)18-24;;/h20-22H,1-19H2,(H3,25,26,27);2*1H
InChIKeyWMDDYXXWNZGEFM-UHFFFAOYSA-N
XLogP5.39
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantylmethyl)-1-[2-(2-pyrrolidin-1-ylethoxy)ethyl]guanidine
CID 22500514
2-(1-adamantylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111026426
1-[3-(1-adamantyl)propyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;dihydrochloride
CID 22500393
2-(cyclohexylmethyl)-1-(5-pyrrolidin-1-ylpentyl)guanidine
CID 10589924
2-(2-methylprop-2-enyl)-1-(5-piperidin-1-ylpentyl)guanidine
CID 111809668
1-butyl-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111809695
2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059756
1-butyl-2-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500452
2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500555
1-[3-(azepan-1-yl)propyl]-2-methylguanidine
CID 110913648
3-amino-N-(5-piperidin-1-ylpentyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119885437
1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111029596

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethyl)-1-[5-(azocan-1-yl)pentyl]guanidine;dihydrochloride?
The IUPAC name of 2-(1-adamantylmethyl)-1-[5-(azocan-1-yl)pentyl]guanidine;dihydrochloride (CID 22500553) is 2-(1-adamantylmethyl)-1-[5-(azocan-1-yl)pentyl]guanidine;dihydrochloride.
What is the SMILES notation for 2-(1-adamantylmethyl)-1-[5-(azocan-1-yl)pentyl]guanidine;dihydrochloride?
The canonical SMILES for 2-(1-adamantylmethyl)-1-[5-(azocan-1-yl)pentyl]guanidine;dihydrochloride is Cl.Cl.N/C(=N\CC12CC3CC(CC(C3)C1)C2)NCCCCCN1CCCCCCC1.
What is the InChIKey of 2-(1-adamantylmethyl)-1-[5-(azocan-1-yl)pentyl]guanidine;dihydrochloride?
The InChIKey is WMDDYXXWNZGEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N4.2ClH/c25-23(26-9-5-4-8-12-28-10-6-2-1-3-7-11-28)27-19-24-16-20-13-21(17-24)15-22(14-20)18-24;;/h20-22H,1-19H2,(H3,25,26,27);2*1H.
What are the key properties of 2-(1-adamantylmethyl)-1-[5-(azocan-1-yl)pentyl]guanidine;dihydrochloride?
2-(1-adamantylmethyl)-1-[5-(azocan-1-yl)pentyl]guanidine;dihydrochloride has a molecular weight of 461.57 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethyl)-1-[5-(azocan-1-yl)pentyl]guanidine;dihydrochloride is sourced from PubChem (CID 22500553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).