2-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-1-methyl-1-octylguanidine;dihydrochloride

C18H32Cl3N5 — CID 86657128

IUPAC2-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-1-methyl-1-octylguanidine;dihydrochloride
SMILESCCCCCCCCN(C)C(N)=N/C(N)=N/Cc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C18H30ClN5.2ClH/c1-3-4-5-6-7-8-13-24(2)18(21)23-17(20)22-14-15-9-11-16(19)12-10-15;;/h9-12H,3-8,13-14H2,1-2H3,(H4,20,21,22,23);2*1H
InChIKeyRDDSTILJRNJZNP-UHFFFAOYSA-N
MW424.85 g/mol
LogP4.61
Rot. Bonds9

About 2-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-1-methyl-1-octylguanidine;dihydrochloride

2-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-1-methyl-1-octylguanidine;dihydrochloride (PubChem CID 86657128) has the molecular formula C18H32Cl3N5 and a molecular weight of 424.85 g/mol. Its IUPAC name is 2-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-1-methyl-1-octylguanidine;dihydrochloride.

Molecular Properties

Compound Name2-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-1-methyl-1-octylguanidine;dihydrochloride
PubChem CID86657128
Molecular FormulaC18H32Cl3N5
Molecular Weight424.85 g/mol
Exact Mass423.17
IUPAC Name2-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-1-methyl-1-octylguanidine;dihydrochloride
SMILESCCCCCCCCN(C)C(N)=N/C(N)=N/Cc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C18H30ClN5.2ClH/c1-3-4-5-6-7-8-13-24(2)18(21)23-17(20)22-14-15-9-11-16(19)12-10-15;;/h9-12H,3-8,13-14H2,1-2H3,(H4,20,21,22,23);2*1H
InChIKeyRDDSTILJRNJZNP-UHFFFAOYSA-N
XLogP4.61
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 2-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-1-methyl-1-octylguanidine;dihydrochloride?
The IUPAC name of 2-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-1-methyl-1-octylguanidine;dihydrochloride (CID 86657128) is 2-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-1-methyl-1-octylguanidine;dihydrochloride.
What is the SMILES notation for 2-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-1-methyl-1-octylguanidine;dihydrochloride?
The canonical SMILES for 2-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-1-methyl-1-octylguanidine;dihydrochloride is CCCCCCCCN(C)C(N)=N/C(N)=N/Cc1ccc(Cl)cc1.Cl.Cl.
What is the InChIKey of 2-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-1-methyl-1-octylguanidine;dihydrochloride?
The InChIKey is RDDSTILJRNJZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN5.2ClH/c1-3-4-5-6-7-8-13-24(2)18(21)23-17(20)22-14-15-9-11-16(19)12-10-15;;/h9-12H,3-8,13-14H2,1-2H3,(H4,20,21,22,23);2*1H.
What are the key properties of 2-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-1-methyl-1-octylguanidine;dihydrochloride?
2-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-1-methyl-1-octylguanidine;dihydrochloride has a molecular weight of 424.85 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-1-methyl-1-octylguanidine;dihydrochloride is sourced from PubChem (CID 86657128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).