1-benzyl-1-methyl-2-(N'-nonylcarbamimidoyl)guanidine;dihydrochloride

C19H35Cl2N5 — CID 86657179

IUPAC1-benzyl-1-methyl-2-(N'-nonylcarbamimidoyl)guanidine;dihydrochloride
SMILESCCCCCCCCC/N=C(\N)N=C(N)N(C)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C19H33N5.2ClH/c1-3-4-5-6-7-8-12-15-22-18(20)23-19(21)24(2)16-17-13-10-9-11-14-17;;/h9-11,13-14H,3-8,12,15-16H2,1-2H3,(H4,20,21,22,23);2*1H
InChIKeyJHANBVPVWYXJMY-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.34
Rot. Bonds10

About 1-benzyl-1-methyl-2-(N'-nonylcarbamimidoyl)guanidine;dihydrochloride

1-benzyl-1-methyl-2-(N'-nonylcarbamimidoyl)guanidine;dihydrochloride (PubChem CID 86657179) has the molecular formula C19H35Cl2N5 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-benzyl-1-methyl-2-(N'-nonylcarbamimidoyl)guanidine;dihydrochloride.

Molecular Properties

Compound Name1-benzyl-1-methyl-2-(N'-nonylcarbamimidoyl)guanidine;dihydrochloride
PubChem CID86657179
Molecular FormulaC19H35Cl2N5
Molecular Weight404.43 g/mol
Exact Mass403.23
IUPAC Name1-benzyl-1-methyl-2-(N'-nonylcarbamimidoyl)guanidine;dihydrochloride
SMILESCCCCCCCCC/N=C(\N)N=C(N)N(C)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C19H33N5.2ClH/c1-3-4-5-6-7-8-12-15-22-18(20)23-19(21)24(2)16-17-13-10-9-11-14-17;;/h9-11,13-14H,3-8,12,15-16H2,1-2H3,(H4,20,21,22,23);2*1H
InChIKeyJHANBVPVWYXJMY-UHFFFAOYSA-N
XLogP4.34
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.34
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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Related Compounds

1-benzyl-1-ethyl-2-(N'-octylcarbamimidoyl)guanidine
CID 86657183
1-methyl-1-[(4-nitrophenyl)methyl]-2-(N'-undecylcarbamimidoyl)guanidine;dihydrochloride
CID 86657159
1-(diaminomethylidene)-2-heptylguanidine;hydrochloride
CID 71332603
1-methyl-2-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-1-octylguanidine;hydrochloride
CID 86657144
2-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-1-methyl-1-octylguanidine;dihydrochloride
CID 86657128
N'-(N'-octylcarbamimidoyl)-4-phenylpiperazine-1-carboximidamide;hydrochloride
CID 67218505
2-dodecyl-1-phenylguanidine
CID 101076594
1-methyl-2-(N'-methylcarbamimidoyl)-1-(2-phenylethyl)guanidine
CID 123140096
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride
CID 45260161
N'-decyl-N,N-dimethylbenzenecarboximidamide
CID 525622

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-methyl-2-(N'-nonylcarbamimidoyl)guanidine;dihydrochloride?
The IUPAC name of 1-benzyl-1-methyl-2-(N'-nonylcarbamimidoyl)guanidine;dihydrochloride (CID 86657179) is 1-benzyl-1-methyl-2-(N'-nonylcarbamimidoyl)guanidine;dihydrochloride.
What is the SMILES notation for 1-benzyl-1-methyl-2-(N'-nonylcarbamimidoyl)guanidine;dihydrochloride?
The canonical SMILES for 1-benzyl-1-methyl-2-(N'-nonylcarbamimidoyl)guanidine;dihydrochloride is CCCCCCCCC/N=C(\N)N=C(N)N(C)Cc1ccccc1.Cl.Cl.
What is the InChIKey of 1-benzyl-1-methyl-2-(N'-nonylcarbamimidoyl)guanidine;dihydrochloride?
The InChIKey is JHANBVPVWYXJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5.2ClH/c1-3-4-5-6-7-8-12-15-22-18(20)23-19(21)24(2)16-17-13-10-9-11-14-17;;/h9-11,13-14H,3-8,12,15-16H2,1-2H3,(H4,20,21,22,23);2*1H.
What are the key properties of 1-benzyl-1-methyl-2-(N'-nonylcarbamimidoyl)guanidine;dihydrochloride?
1-benzyl-1-methyl-2-(N'-nonylcarbamimidoyl)guanidine;dihydrochloride has a molecular weight of 404.43 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-methyl-2-(N'-nonylcarbamimidoyl)guanidine;dihydrochloride is sourced from PubChem (CID 86657179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).