1-carbamimidoyl-1-[(E)-1-oxoheptan-2-ylideneamino]guanidine

C9H18N6O — CID 91623146

IUPAC1-carbamimidoyl-1-[(E)-1-oxoheptan-2-ylideneamino]guanidine
SMILES[H]/N=C(\N)N(/N=C(/C=O)CCCCC)/C(N)=N/[H]
InChIInChI=1S/C9H18N6O/c1-2-3-4-5-7(6-16)14-15(8(10)11)9(12)13/h6H,2-5H2,1H3,(H3,10,11)(H3,12,13)/b14-7+
InChIKeyCPZPFIVTVZBSPI-VGOFMYFVSA-N
MW226.28 g/mol
LogP0.21
Rot. Bonds6

About 1-carbamimidoyl-1-[(E)-1-oxoheptan-2-ylideneamino]guanidine

1-carbamimidoyl-1-[(E)-1-oxoheptan-2-ylideneamino]guanidine (PubChem CID 91623146) has the molecular formula C9H18N6O and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-carbamimidoyl-1-[(E)-1-oxoheptan-2-ylideneamino]guanidine.

Molecular Properties

Compound Name1-carbamimidoyl-1-[(E)-1-oxoheptan-2-ylideneamino]guanidine
PubChem CID91623146
Molecular FormulaC9H18N6O
Molecular Weight226.28 g/mol
Exact Mass226.15
IUPAC Name1-carbamimidoyl-1-[(E)-1-oxoheptan-2-ylideneamino]guanidine
SMILES[H]/N=C(\N)N(/N=C(/C=O)CCCCC)/C(N)=N/[H]
InChIInChI=1S/C9H18N6O/c1-2-3-4-5-7(6-16)14-15(8(10)11)9(12)13/h6H,2-5H2,1H3,(H3,10,11)(H3,12,13)/b14-7+
InChIKeyCPZPFIVTVZBSPI-VGOFMYFVSA-N
XLogP0.21
TPSA132.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

formic acid;octadecanimidamide
CID 160757976
[carbamimidoyl(methyl)amino] octadecanoate
CID 141088289
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N-carbamimidoyl-N-carbamoyldodecanamide
CID 154094348
N-carbamimidoyl-N-cyanooctadecanamide
CID 154089236
1-dodecyl-1-pentylguanidine
CID 88762865
1,1-didodecylguanidine
CID 23103902
1-amino-1-heptadecylguanidine
CID 141113274
1-amino-1-dodecylguanidine
CID 141286246
carbonic acid;1-methyl-1-(pentylideneamino)guanidine
CID 129017295
1,2-dibutyl-1-carbamimidoylguanidine
CID 71332601
acetic acid;1-dodecyl-1-methylguanidine
CID 23124067

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-1-[(E)-1-oxoheptan-2-ylideneamino]guanidine?
The IUPAC name of 1-carbamimidoyl-1-[(E)-1-oxoheptan-2-ylideneamino]guanidine (CID 91623146) is 1-carbamimidoyl-1-[(E)-1-oxoheptan-2-ylideneamino]guanidine.
What is the SMILES notation for 1-carbamimidoyl-1-[(E)-1-oxoheptan-2-ylideneamino]guanidine?
The canonical SMILES for 1-carbamimidoyl-1-[(E)-1-oxoheptan-2-ylideneamino]guanidine is [H]/N=C(\N)N(/N=C(/C=O)CCCCC)/C(N)=N/[H].
What is the InChIKey of 1-carbamimidoyl-1-[(E)-1-oxoheptan-2-ylideneamino]guanidine?
The InChIKey is CPZPFIVTVZBSPI-VGOFMYFVSA-N. The full InChI is InChI=1S/C9H18N6O/c1-2-3-4-5-7(6-16)14-15(8(10)11)9(12)13/h6H,2-5H2,1H3,(H3,10,11)(H3,12,13)/b14-7+.
What are the key properties of 1-carbamimidoyl-1-[(E)-1-oxoheptan-2-ylideneamino]guanidine?
1-carbamimidoyl-1-[(E)-1-oxoheptan-2-ylideneamino]guanidine has a molecular weight of 226.28 g/mol, XLogP of 0.21, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-1-[(E)-1-oxoheptan-2-ylideneamino]guanidine is sourced from PubChem (CID 91623146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).