amino-[2-[amino(carbamimidoyl)azaniumyl]ethyl]-carbamimidoylazanium dichloride

C4H16Cl2N8 — CID 88775277

IUPACamino-[2-[amino(carbamimidoyl)azaniumyl]ethyl]-carbamimidoylazanium dichloride
SMILES[Cl-].[Cl-].[H]/N=C(\N)[NH+](N)CC[NH+](N)/C(N)=N/[H]
InChIInChI=1S/C4H14N8.2ClH/c5-3(6)11(9)1-2-12(10)4(7)8;;/h1-2,9-10H2,(H3,5,6)(H3,7,8);2*1H
InChIKeyKQLKDGFCPQIVMO-UHFFFAOYSA-N
MW247.13 g/mol
LogP-11.70
Rot. Bonds3

About amino-[2-[amino(carbamimidoyl)azaniumyl]ethyl]-carbamimidoylazanium dichloride

amino-[2-[amino(carbamimidoyl)azaniumyl]ethyl]-carbamimidoylazanium dichloride (PubChem CID 88775277) has the molecular formula C4H16Cl2N8 and a molecular weight of 247.13 g/mol. Its IUPAC name is amino-[2-[amino(carbamimidoyl)azaniumyl]ethyl]-carbamimidoylazanium dichloride.

Molecular Properties

Compound Nameamino-[2-[amino(carbamimidoyl)azaniumyl]ethyl]-carbamimidoylazanium dichloride
PubChem CID88775277
Molecular FormulaC4H16Cl2N8
Molecular Weight247.13 g/mol
Exact Mass246.09
IUPAC Nameamino-[2-[amino(carbamimidoyl)azaniumyl]ethyl]-carbamimidoylazanium dichloride
SMILES[Cl-].[Cl-].[H]/N=C(\N)[NH+](N)CC[NH+](N)/C(N)=N/[H]
InChIInChI=1S/C4H14N8.2ClH/c5-3(6)11(9)1-2-12(10)4(7)8;;/h1-2,9-10H2,(H3,5,6)(H3,7,8);2*1H
InChIKeyKQLKDGFCPQIVMO-UHFFFAOYSA-N
XLogP-11.70
TPSA160.66 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.13
LogP ≤ 5-11.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 amino-[2-[amino(carbamimidoyl)azaniumyl]ethyl]-carbamimidoylazanium dichloride?
The IUPAC name of amino-[2-[amino(carbamimidoyl)azaniumyl]ethyl]-carbamimidoylazanium dichloride (CID 88775277) is amino-[2-[amino(carbamimidoyl)azaniumyl]ethyl]-carbamimidoylazanium dichloride.
What is the SMILES notation for amino-[2-[amino(carbamimidoyl)azaniumyl]ethyl]-carbamimidoylazanium dichloride?
The canonical SMILES for amino-[2-[amino(carbamimidoyl)azaniumyl]ethyl]-carbamimidoylazanium dichloride is [Cl-].[Cl-].[H]/N=C(\N)[NH+](N)CC[NH+](N)/C(N)=N/[H].
What is the InChIKey of amino-[2-[amino(carbamimidoyl)azaniumyl]ethyl]-carbamimidoylazanium dichloride?
The InChIKey is KQLKDGFCPQIVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H14N8.2ClH/c5-3(6)11(9)1-2-12(10)4(7)8;;/h1-2,9-10H2,(H3,5,6)(H3,7,8);2*1H.
What are the key properties of amino-[2-[amino(carbamimidoyl)azaniumyl]ethyl]-carbamimidoylazanium dichloride?
amino-[2-[amino(carbamimidoyl)azaniumyl]ethyl]-carbamimidoylazanium dichloride has a molecular weight of 247.13 g/mol, XLogP of -11.70, 3 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[2-[amino(carbamimidoyl)azaniumyl]ethyl]-carbamimidoylazanium dichloride is sourced from PubChem (CID 88775277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).