1-(1-adamantylmethyl)-1-(6-pyrrolidin-1-ylhexyl)guanidine;dihydrochloride

C22H42Cl2N4 — CID 22500628

IUPAC1-(1-adamantylmethyl)-1-(6-pyrrolidin-1-ylhexyl)guanidine;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N(CCCCCCN1CCCC1)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H40N4.2ClH/c23-21(24)26(10-4-2-1-3-7-25-8-5-6-9-25)17-22-14-18-11-19(15-22)13-20(12-18)16-22;;/h18-20H,1-17H2,(H3,23,24);2*1H
InChIKeyBWRHJCIDRAOWPM-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.90
Rot. Bonds9

About 1-(1-adamantylmethyl)-1-(6-pyrrolidin-1-ylhexyl)guanidine;dihydrochloride

1-(1-adamantylmethyl)-1-(6-pyrrolidin-1-ylhexyl)guanidine;dihydrochloride (PubChem CID 22500628) has the molecular formula C22H42Cl2N4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-1-(6-pyrrolidin-1-ylhexyl)guanidine;dihydrochloride.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-1-(6-pyrrolidin-1-ylhexyl)guanidine;dihydrochloride
PubChem CID22500628
Molecular FormulaC22H42Cl2N4
Molecular Weight433.51 g/mol
Exact Mass432.28
IUPAC Name1-(1-adamantylmethyl)-1-(6-pyrrolidin-1-ylhexyl)guanidine;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N(CCCCCCN1CCCC1)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H40N4.2ClH/c23-21(24)26(10-4-2-1-3-7-25-8-5-6-9-25)17-22-14-18-11-19(15-22)13-20(12-18)16-22;;/h18-20H,1-17H2,(H3,23,24);2*1H
InChIKeyBWRHJCIDRAOWPM-UHFFFAOYSA-N
XLogP4.90
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.90
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

3-(1-adamantyl)-1-[3-[4-[3-[1-adamantylcarbamoyl(carbamimidoyl)amino]propyl]piperazin-1-yl]propyl]-1-carbamimidoylurea
CID 54145853
1-[6-(1-adamantylmethylamino)hexyl]-1-[2-[2-[6-(1-adamantylmethylamino)hexyl-carbamimidoylamino]ethyldisulfanyl]ethyl]guanidine
CID 10372778
2-(1-adamantylmethyl)-1-[5-(azocan-1-yl)pentyl]guanidine;dihydrochloride
CID 22500553
1,1-bis(1-adamantyl)guanidine
CID 18783168
1-[3-(1-adamantyl)propyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;dihydrochloride
CID 22500393
3-[propan-2-yl(3-pyrrolidin-1-ylpropyl)amino]propanimidamide
CID 54996674
1-amino-1-[3-(4-methylpiperidin-1-yl)propyl]guanidine;trihydrobromide
CID 67905792
4-pyrrolidin-1-ylbutyl carbamimidothioate
CID 24844039
1-dodecyl-1-pentylguanidine
CID 88762865
2-pyrrolidin-1-ylethylsulfanyl carbamimidate;dihydrochloride
CID 21119542
11-pyrrolidin-1-ylundecanamide
CID 175975624
4-piperidin-1-ylbutyl carbamimidothioate;dihydrobromide
CID 24844033

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-1-(6-pyrrolidin-1-ylhexyl)guanidine;dihydrochloride?
The IUPAC name of 1-(1-adamantylmethyl)-1-(6-pyrrolidin-1-ylhexyl)guanidine;dihydrochloride (CID 22500628) is 1-(1-adamantylmethyl)-1-(6-pyrrolidin-1-ylhexyl)guanidine;dihydrochloride.
What is the SMILES notation for 1-(1-adamantylmethyl)-1-(6-pyrrolidin-1-ylhexyl)guanidine;dihydrochloride?
The canonical SMILES for 1-(1-adamantylmethyl)-1-(6-pyrrolidin-1-ylhexyl)guanidine;dihydrochloride is Cl.Cl.[H]/N=C(\N)N(CCCCCCN1CCCC1)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylmethyl)-1-(6-pyrrolidin-1-ylhexyl)guanidine;dihydrochloride?
The InChIKey is BWRHJCIDRAOWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4.2ClH/c23-21(24)26(10-4-2-1-3-7-25-8-5-6-9-25)17-22-14-18-11-19(15-22)13-20(12-18)16-22;;/h18-20H,1-17H2,(H3,23,24);2*1H.
What are the key properties of 1-(1-adamantylmethyl)-1-(6-pyrrolidin-1-ylhexyl)guanidine;dihydrochloride?
1-(1-adamantylmethyl)-1-(6-pyrrolidin-1-ylhexyl)guanidine;dihydrochloride has a molecular weight of 433.51 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-1-(6-pyrrolidin-1-ylhexyl)guanidine;dihydrochloride is sourced from PubChem (CID 22500628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).