1-carbamimidoyl-2-(7,7-dimethyloctyl)guanidine

C12H27N5 — CID 176540726

IUPAC1-carbamimidoyl-2-(7,7-dimethyloctyl)guanidine
SMILES[H]/N=C(\N)N/C(N)=N/CCCCCCC(C)(C)C
InChIInChI=1S/C12H27N5/c1-12(2,3)8-6-4-5-7-9-16-11(15)17-10(13)14/h4-9H2,1-3H3,(H6,13,14,15,16,17)
InChIKeyHHVHNPUPHROGGK-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.78
Rot. Bonds6

About 1-carbamimidoyl-2-(7,7-dimethyloctyl)guanidine

1-carbamimidoyl-2-(7,7-dimethyloctyl)guanidine (PubChem CID 176540726) has the molecular formula C12H27N5 and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-carbamimidoyl-2-(7,7-dimethyloctyl)guanidine.

Molecular Properties

Compound Name1-carbamimidoyl-2-(7,7-dimethyloctyl)guanidine
PubChem CID176540726
Molecular FormulaC12H27N5
Molecular Weight241.38 g/mol
Exact Mass241.23
IUPAC Name1-carbamimidoyl-2-(7,7-dimethyloctyl)guanidine
SMILES[H]/N=C(\N)N/C(N)=N/CCCCCCC(C)(C)C
InChIInChI=1S/C12H27N5/c1-12(2,3)8-6-4-5-7-9-16-11(15)17-10(13)14/h4-9H2,1-3H3,(H6,13,14,15,16,17)
InChIKeyHHVHNPUPHROGGK-UHFFFAOYSA-N
XLogP1.78
TPSA100.28 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.78
H-Bond Donors ≤ 54
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-carbamimidoyl-2-(7,7-dimethyloctyl)guanidine?
The IUPAC name of 1-carbamimidoyl-2-(7,7-dimethyloctyl)guanidine (CID 176540726) is 1-carbamimidoyl-2-(7,7-dimethyloctyl)guanidine.
What is the SMILES notation for 1-carbamimidoyl-2-(7,7-dimethyloctyl)guanidine?
The canonical SMILES for 1-carbamimidoyl-2-(7,7-dimethyloctyl)guanidine is [H]/N=C(\N)N/C(N)=N/CCCCCCC(C)(C)C.
What is the InChIKey of 1-carbamimidoyl-2-(7,7-dimethyloctyl)guanidine?
The InChIKey is HHVHNPUPHROGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N5/c1-12(2,3)8-6-4-5-7-9-16-11(15)17-10(13)14/h4-9H2,1-3H3,(H6,13,14,15,16,17).
What are the key properties of 1-carbamimidoyl-2-(7,7-dimethyloctyl)guanidine?
1-carbamimidoyl-2-(7,7-dimethyloctyl)guanidine has a molecular weight of 241.38 g/mol, XLogP of 1.78, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-2-(7,7-dimethyloctyl)guanidine is sourced from PubChem (CID 176540726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).