3-amino-1-ethyl-2-(N-hexyl-N'-methylcarbamimidoyl)-1-methylguanidine

C12H28N6 — CID 142534865

IUPAC3-amino-1-ethyl-2-(N-hexyl-N'-methylcarbamimidoyl)-1-methylguanidine
SMILESCCCCCCNC(/N=C(\NN)N(C)CC)=N\C
InChIInChI=1S/C12H28N6/c1-5-7-8-9-10-15-11(14-3)16-12(17-13)18(4)6-2/h5-10,13H2,1-4H3,(H2,14,15,16,17)
InChIKeyWGSRICXQWBHKLW-UHFFFAOYSA-N
MW256.40 g/mol
LogP0.91
Rot. Bonds6

About 3-amino-1-ethyl-2-(N-hexyl-N'-methylcarbamimidoyl)-1-methylguanidine

3-amino-1-ethyl-2-(N-hexyl-N'-methylcarbamimidoyl)-1-methylguanidine (PubChem CID 142534865) has the molecular formula C12H28N6 and a molecular weight of 256.40 g/mol. Its IUPAC name is 3-amino-1-ethyl-2-(N-hexyl-N'-methylcarbamimidoyl)-1-methylguanidine.

Molecular Properties

Compound Name3-amino-1-ethyl-2-(N-hexyl-N'-methylcarbamimidoyl)-1-methylguanidine
PubChem CID142534865
Molecular FormulaC12H28N6
Molecular Weight256.40 g/mol
Exact Mass256.24
IUPAC Name3-amino-1-ethyl-2-(N-hexyl-N'-methylcarbamimidoyl)-1-methylguanidine
SMILESCCCCCCNC(/N=C(\NN)N(C)CC)=N\C
InChIInChI=1S/C12H28N6/c1-5-7-8-9-10-15-11(14-3)16-12(17-13)18(4)6-2/h5-10,13H2,1-4H3,(H2,14,15,16,17)
InChIKeyWGSRICXQWBHKLW-UHFFFAOYSA-N
XLogP0.91
TPSA78.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-ethyl-2-(N-hexyl-N'-methylcarbamimidoyl)-1-methylguanidine?
The IUPAC name of 3-amino-1-ethyl-2-(N-hexyl-N'-methylcarbamimidoyl)-1-methylguanidine (CID 142534865) is 3-amino-1-ethyl-2-(N-hexyl-N'-methylcarbamimidoyl)-1-methylguanidine.
What is the SMILES notation for 3-amino-1-ethyl-2-(N-hexyl-N'-methylcarbamimidoyl)-1-methylguanidine?
The canonical SMILES for 3-amino-1-ethyl-2-(N-hexyl-N'-methylcarbamimidoyl)-1-methylguanidine is CCCCCCNC(/N=C(\NN)N(C)CC)=N\C.
What is the InChIKey of 3-amino-1-ethyl-2-(N-hexyl-N'-methylcarbamimidoyl)-1-methylguanidine?
The InChIKey is WGSRICXQWBHKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N6/c1-5-7-8-9-10-15-11(14-3)16-12(17-13)18(4)6-2/h5-10,13H2,1-4H3,(H2,14,15,16,17).
What are the key properties of 3-amino-1-ethyl-2-(N-hexyl-N'-methylcarbamimidoyl)-1-methylguanidine?
3-amino-1-ethyl-2-(N-hexyl-N'-methylcarbamimidoyl)-1-methylguanidine has a molecular weight of 256.40 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-ethyl-2-(N-hexyl-N'-methylcarbamimidoyl)-1-methylguanidine is sourced from PubChem (CID 142534865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).