1-[6-(1-adamantylmethylamino)hexyl]-1-[2-[2-[6-(1-adamantylmethylamino)hexyl-carbamimidoylamino]ethyldisulfanyl]ethyl]guanidine

C40H74N8S2 — CID 10372778

IUPAC1-[6-(1-adamantylmethylamino)hexyl]-1-[2-[2-[6-(1-adamantylmethylamino)hexyl-carbamimidoylamino]ethyldisulfanyl]ethyl]guanidine
SMILES[H]/N=C(\N)N(CCCCCCNCC12CC3CC(CC(C3)C1)C2)CCSSCCN(CCCCCCNCC12CC3CC(CC(C3)C1)C2)/C(N)=N/[H]
InChIInChI=1S/C40H74N8S2/c41-37(42)47(11-7-3-1-5-9-45-29-39-23-31-17-32(24-39)19-33(18-31)25-39)13-15-49-50-16-14-48(38(43)44)12-8-4-2-6-10-46-30-40-26-34-20-35(27-40)22-36(21-34)28-40/h31-36,45-46H,1-30H2,(H3,41,42)(H3,43,44)
InChIKeyHCEXUPWDIFSOSC-UHFFFAOYSA-N
MW731.22 g/mol
LogP7.49
Rot. Bonds25

About 1-[6-(1-adamantylmethylamino)hexyl]-1-[2-[2-[6-(1-adamantylmethylamino)hexyl-carbamimidoylamino]ethyldisulfanyl]ethyl]guanidine

1-[6-(1-adamantylmethylamino)hexyl]-1-[2-[2-[6-(1-adamantylmethylamino)hexyl-carbamimidoylamino]ethyldisulfanyl]ethyl]guanidine (PubChem CID 10372778) has the molecular formula C40H74N8S2 and a molecular weight of 731.22 g/mol. Its IUPAC name is 1-[6-(1-adamantylmethylamino)hexyl]-1-[2-[2-[6-(1-adamantylmethylamino)hexyl-carbamimidoylamino]ethyldisulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-[6-(1-adamantylmethylamino)hexyl]-1-[2-[2-[6-(1-adamantylmethylamino)hexyl-carbamimidoylamino]ethyldisulfanyl]ethyl]guanidine
PubChem CID10372778
Molecular FormulaC40H74N8S2
Molecular Weight731.22 g/mol
Exact Mass730.55
IUPAC Name1-[6-(1-adamantylmethylamino)hexyl]-1-[2-[2-[6-(1-adamantylmethylamino)hexyl-carbamimidoylamino]ethyldisulfanyl]ethyl]guanidine
SMILES[H]/N=C(\N)N(CCCCCCNCC12CC3CC(CC(C3)C1)C2)CCSSCCN(CCCCCCNCC12CC3CC(CC(C3)C1)C2)/C(N)=N/[H]
InChIInChI=1S/C40H74N8S2/c41-37(42)47(11-7-3-1-5-9-45-29-39-23-31-17-32(24-39)19-33(18-31)25-39)13-15-49-50-16-14-48(38(43)44)12-8-4-2-6-10-46-30-40-26-34-20-35(27-40)22-36(21-34)28-40/h31-36,45-46H,1-30H2,(H3,41,42)(H3,43,44)
InChIKeyHCEXUPWDIFSOSC-UHFFFAOYSA-N
XLogP7.49
TPSA130.28 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.22
LogP ≤ 57.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-adamantylmethylamino)hexyl]-1-[2-[2-[6-(1-adamantylmethylamino)hexyl-carbamimidoylamino]ethyldisulfanyl]ethyl]guanidine?
The IUPAC name of 1-[6-(1-adamantylmethylamino)hexyl]-1-[2-[2-[6-(1-adamantylmethylamino)hexyl-carbamimidoylamino]ethyldisulfanyl]ethyl]guanidine (CID 10372778) is 1-[6-(1-adamantylmethylamino)hexyl]-1-[2-[2-[6-(1-adamantylmethylamino)hexyl-carbamimidoylamino]ethyldisulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-[6-(1-adamantylmethylamino)hexyl]-1-[2-[2-[6-(1-adamantylmethylamino)hexyl-carbamimidoylamino]ethyldisulfanyl]ethyl]guanidine?
The canonical SMILES for 1-[6-(1-adamantylmethylamino)hexyl]-1-[2-[2-[6-(1-adamantylmethylamino)hexyl-carbamimidoylamino]ethyldisulfanyl]ethyl]guanidine is [H]/N=C(\N)N(CCCCCCNCC12CC3CC(CC(C3)C1)C2)CCSSCCN(CCCCCCNCC12CC3CC(CC(C3)C1)C2)/C(N)=N/[H].
What is the InChIKey of 1-[6-(1-adamantylmethylamino)hexyl]-1-[2-[2-[6-(1-adamantylmethylamino)hexyl-carbamimidoylamino]ethyldisulfanyl]ethyl]guanidine?
The InChIKey is HCEXUPWDIFSOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74N8S2/c41-37(42)47(11-7-3-1-5-9-45-29-39-23-31-17-32(24-39)19-33(18-31)25-39)13-15-49-50-16-14-48(38(43)44)12-8-4-2-6-10-46-30-40-26-34-20-35(27-40)22-36(21-34)28-40/h31-36,45-46H,1-30H2,(H3,41,42)(H3,43,44).
What are the key properties of 1-[6-(1-adamantylmethylamino)hexyl]-1-[2-[2-[6-(1-adamantylmethylamino)hexyl-carbamimidoylamino]ethyldisulfanyl]ethyl]guanidine?
1-[6-(1-adamantylmethylamino)hexyl]-1-[2-[2-[6-(1-adamantylmethylamino)hexyl-carbamimidoylamino]ethyldisulfanyl]ethyl]guanidine has a molecular weight of 731.22 g/mol, XLogP of 7.49, 25 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-adamantylmethylamino)hexyl]-1-[2-[2-[6-(1-adamantylmethylamino)hexyl-carbamimidoylamino]ethyldisulfanyl]ethyl]guanidine is sourced from PubChem (CID 10372778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).