[4-(diaminomethylidene)piperazine-1,4-diium-1-ylidene]methanediamine

C6H16N6+2 — CID 3257800

IUPAC[4-(diaminomethylidene)piperazine-1,4-diium-1-ylidene]methanediamine
SMILESNC(N)=[N+]1CC[N+](=C(N)N)CC1
InChIInChI=1S/C6H14N6/c7-5(8)11-1-2-12(4-3-11)6(9)10/h1-4H2,(H6,7,8,9,10)/p+2
InChIKeyXIYYLJPNICLTOM-UHFFFAOYSA-P
MW172.24 g/mol
LogP-3.43
Rot. Bonds

About [4-(diaminomethylidene)piperazine-1,4-diium-1-ylidene]methanediamine

[4-(diaminomethylidene)piperazine-1,4-diium-1-ylidene]methanediamine (PubChem CID 3257800) has the molecular formula C6H16N6+2 and a molecular weight of 172.24 g/mol. Its IUPAC name is [4-(diaminomethylidene)piperazine-1,4-diium-1-ylidene]methanediamine.

Molecular Properties

Compound Name[4-(diaminomethylidene)piperazine-1,4-diium-1-ylidene]methanediamine
PubChem CID3257800
Molecular FormulaC6H16N6+2
Molecular Weight172.24 g/mol
Exact Mass172.14
IUPAC Name[4-(diaminomethylidene)piperazine-1,4-diium-1-ylidene]methanediamine
SMILESNC(N)=[N+]1CC[N+](=C(N)N)CC1
InChIInChI=1S/C6H14N6/c7-5(8)11-1-2-12(4-3-11)6(9)10/h1-4H2,(H6,7,8,9,10)/p+2
InChIKeyXIYYLJPNICLTOM-UHFFFAOYSA-P
XLogP-3.43
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.24
LogP ≤ 5-3.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(diaminomethylidene)piperazine-1,4-diium-1-ylidene]methanediamine?
The IUPAC name of [4-(diaminomethylidene)piperazine-1,4-diium-1-ylidene]methanediamine (CID 3257800) is [4-(diaminomethylidene)piperazine-1,4-diium-1-ylidene]methanediamine.
What is the SMILES notation for [4-(diaminomethylidene)piperazine-1,4-diium-1-ylidene]methanediamine?
The canonical SMILES for [4-(diaminomethylidene)piperazine-1,4-diium-1-ylidene]methanediamine is NC(N)=[N+]1CC[N+](=C(N)N)CC1.
What is the InChIKey of [4-(diaminomethylidene)piperazine-1,4-diium-1-ylidene]methanediamine?
The InChIKey is XIYYLJPNICLTOM-UHFFFAOYSA-P. The full InChI is InChI=1S/C6H14N6/c7-5(8)11-1-2-12(4-3-11)6(9)10/h1-4H2,(H6,7,8,9,10)/p+2.
What are the key properties of [4-(diaminomethylidene)piperazine-1,4-diium-1-ylidene]methanediamine?
[4-(diaminomethylidene)piperazine-1,4-diium-1-ylidene]methanediamine has a molecular weight of 172.24 g/mol, XLogP of -3.43, 0 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diaminomethylidene)piperazine-1,4-diium-1-ylidene]methanediamine is sourced from PubChem (CID 3257800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).