(N'-carbamimidoylcarbamimidoyl)-hexylazanium chloride

C8H20ClN5 — CID 20976

IUPAC(N'-carbamimidoylcarbamimidoyl)-hexylazanium chloride
SMILES[Cl-].[H]/N=C(\N)N=C(N)[NH2+]CCCCCC
InChIInChI=1S/C8H19N5.ClH/c1-2-3-4-5-6-12-8(11)13-7(9)10;/h2-6H2,1H3,(H6,9,10,11,12,13);1H
InChIKeyIVUDUFNBXCHCOP-UHFFFAOYSA-N
MW221.74 g/mol
LogP-3.66
Rot. Bonds5

About (N'-carbamimidoylcarbamimidoyl)-hexylazanium chloride

(N'-carbamimidoylcarbamimidoyl)-hexylazanium chloride (PubChem CID 20976) has the molecular formula C8H20ClN5 and a molecular weight of 221.74 g/mol. Its IUPAC name is (N'-carbamimidoylcarbamimidoyl)-hexylazanium chloride.

Molecular Properties

Compound Name(N'-carbamimidoylcarbamimidoyl)-hexylazanium chloride
PubChem CID20976
Molecular FormulaC8H20ClN5
Molecular Weight221.74 g/mol
Exact Mass221.14
IUPAC Name(N'-carbamimidoylcarbamimidoyl)-hexylazanium chloride
SMILES[Cl-].[H]/N=C(\N)N=C(N)[NH2+]CCCCCC
InChIInChI=1S/C8H19N5.ClH/c1-2-3-4-5-6-12-8(11)13-7(9)10;/h2-6H2,1H3,(H6,9,10,11,12,13);1H
InChIKeyIVUDUFNBXCHCOP-UHFFFAOYSA-N
XLogP-3.66
TPSA104.86 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.74
LogP ≤ 5-3.66
H-Bond Donors ≤ 54
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

carbamimidoyl(octyl)azanium chloride
CID 86595494
2-carbamimidoyl-1-methyl-1-tridecylguanidine;hydrochloride
CID 176529990
2-carbamimidoyl-1,1-dihexylguanidine;hydrochloride
CID 176518115
2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride
CID 176530565
butyl N'-carbamimidoylcarbamimidothioate;hydrobromide
CID 176518902
2-carbamimidoyl-1,1-dimethylguanidine;dodecanoic acid
CID 176517010
1-butan-2-ylideneguanidine
CID 161053722
2,2-dimethyloctanimidamide
CID 58158153
butyl(tetradecyl)azanium chloride
CID 20788665
azanium;dioctadecylazanium;dichloride
CID 172767895
2-carbamimidoyl-1-cuban-1-yl-1-hexylguanidine
CID 176528162
1-butyl-1-tert-butyl-2-carbamimidoylguanidine
CID 176525602

Frequently Asked Questions

What is the IUPAC name of (N'-carbamimidoylcarbamimidoyl)-hexylazanium chloride?
The IUPAC name of (N'-carbamimidoylcarbamimidoyl)-hexylazanium chloride (CID 20976) is (N'-carbamimidoylcarbamimidoyl)-hexylazanium chloride.
What is the SMILES notation for (N'-carbamimidoylcarbamimidoyl)-hexylazanium chloride?
The canonical SMILES for (N'-carbamimidoylcarbamimidoyl)-hexylazanium chloride is [Cl-].[H]/N=C(\N)N=C(N)[NH2+]CCCCCC.
What is the InChIKey of (N'-carbamimidoylcarbamimidoyl)-hexylazanium chloride?
The InChIKey is IVUDUFNBXCHCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N5.ClH/c1-2-3-4-5-6-12-8(11)13-7(9)10;/h2-6H2,1H3,(H6,9,10,11,12,13);1H.
What are the key properties of (N'-carbamimidoylcarbamimidoyl)-hexylazanium chloride?
(N'-carbamimidoylcarbamimidoyl)-hexylazanium chloride has a molecular weight of 221.74 g/mol, XLogP of -3.66, 5 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (N'-carbamimidoylcarbamimidoyl)-hexylazanium chloride is sourced from PubChem (CID 20976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).