3-[4-(diaminomethylidene)piperazin-4-ium-1-yl]propanenitrile

C8H16N5+ — CID 7023658

IUPAC3-[4-(diaminomethylidene)piperazin-4-ium-1-yl]propanenitrile
SMILESN#CCCN1CC[N+](=C(N)N)CC1
InChIInChI=1S/C8H15N5/c9-2-1-3-12-4-6-13(7-5-12)8(10)11/h1,3-7H2,(H3,10,11)/p+1
InChIKeyQUFROCROHZPZGK-UHFFFAOYSA-O
MW182.25 g/mol
LogP-1.50
Rot. Bonds2

About 3-[4-(diaminomethylidene)piperazin-4-ium-1-yl]propanenitrile

3-[4-(diaminomethylidene)piperazin-4-ium-1-yl]propanenitrile (PubChem CID 7023658) has the molecular formula C8H16N5+ and a molecular weight of 182.25 g/mol. Its IUPAC name is 3-[4-(diaminomethylidene)piperazin-4-ium-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(diaminomethylidene)piperazin-4-ium-1-yl]propanenitrile
PubChem CID7023658
Molecular FormulaC8H16N5+
Molecular Weight182.25 g/mol
Exact Mass182.14
IUPAC Name3-[4-(diaminomethylidene)piperazin-4-ium-1-yl]propanenitrile
SMILESN#CCCN1CC[N+](=C(N)N)CC1
InChIInChI=1S/C8H15N5/c9-2-1-3-12-4-6-13(7-5-12)8(10)11/h1,3-7H2,(H3,10,11)/p+1
InChIKeyQUFROCROHZPZGK-UHFFFAOYSA-O
XLogP-1.50
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-[4-(diaminomethylidene)piperazin-4-ium-1-yl]propanenitrile?
The IUPAC name of 3-[4-(diaminomethylidene)piperazin-4-ium-1-yl]propanenitrile (CID 7023658) is 3-[4-(diaminomethylidene)piperazin-4-ium-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(diaminomethylidene)piperazin-4-ium-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(diaminomethylidene)piperazin-4-ium-1-yl]propanenitrile is N#CCCN1CC[N+](=C(N)N)CC1.
What is the InChIKey of 3-[4-(diaminomethylidene)piperazin-4-ium-1-yl]propanenitrile?
The InChIKey is QUFROCROHZPZGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15N5/c9-2-1-3-12-4-6-13(7-5-12)8(10)11/h1,3-7H2,(H3,10,11)/p+1.
What are the key properties of 3-[4-(diaminomethylidene)piperazin-4-ium-1-yl]propanenitrile?
3-[4-(diaminomethylidene)piperazin-4-ium-1-yl]propanenitrile has a molecular weight of 182.25 g/mol, XLogP of -1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diaminomethylidene)piperazin-4-ium-1-yl]propanenitrile is sourced from PubChem (CID 7023658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).