1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine;hydrochloride

C17H28Cl3N5 — CID 6918362

IUPAC1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine;hydrochloride
SMILESCCCCCCCC/N=C(\N)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C17H27Cl2N5.ClH/c1-2-3-4-5-6-7-10-22-16(20)24-17(21)23-12-13-8-9-14(18)15(19)11-13;/h8-9,11H,2-7,10,12H2,1H3,(H5,20,21,22,23,24);1H
InChIKeyGVBQOBUYEOFFLD-UHFFFAOYSA-N
MW408.81 g/mol
LogP4.49
Rot. Bonds9

About 1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine;hydrochloride

1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine;hydrochloride (PubChem CID 6918362) has the molecular formula C17H28Cl3N5 and a molecular weight of 408.81 g/mol. Its IUPAC name is 1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine;hydrochloride.

Molecular Properties

Compound Name1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine;hydrochloride
PubChem CID6918362
Molecular FormulaC17H28Cl3N5
Molecular Weight408.81 g/mol
Exact Mass407.14
IUPAC Name1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine;hydrochloride
SMILESCCCCCCCC/N=C(\N)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C17H27Cl2N5.ClH/c1-2-3-4-5-6-7-10-22-16(20)24-17(21)23-12-13-8-9-14(18)15(19)11-13;/h8-9,11H,2-7,10,12H2,1H3,(H5,20,21,22,23,24);1H
InChIKeyGVBQOBUYEOFFLD-UHFFFAOYSA-N
XLogP4.49
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 54.49
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine;hydrochloride?
The IUPAC name of 1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine;hydrochloride (CID 6918362) is 1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine;hydrochloride.
What is the SMILES notation for 1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine;hydrochloride?
The canonical SMILES for 1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine;hydrochloride is CCCCCCCC/N=C(\N)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of 1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine;hydrochloride?
The InChIKey is GVBQOBUYEOFFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl2N5.ClH/c1-2-3-4-5-6-7-10-22-16(20)24-17(21)23-12-13-8-9-14(18)15(19)11-13;/h8-9,11H,2-7,10,12H2,1H3,(H5,20,21,22,23,24);1H.
What are the key properties of 1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine;hydrochloride?
1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine;hydrochloride has a molecular weight of 408.81 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine;hydrochloride is sourced from PubChem (CID 6918362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).