1,2,3-tris[(E)-[(2S)-piperazin-2-yl]methylideneamino]guanidine

C16H32N12 — CID 98508713

IUPAC1,2,3-tris[(E)-[(2S)-piperazin-2-yl]methylideneamino]guanidine
SMILESC(=N/N=C(N/N=C/[C@@H]1CNCCN1)N/N=C/[C@@H]1CNCCN1)\[C@@H]1CNCCN1
InChIInChI=1S/C16H32N12/c1-4-20-13(7-17-1)10-23-26-16(27-24-11-14-8-18-2-5-21-14)28-25-12-15-9-19-3-6-22-15/h10-15,17-22H,1-9H2,(H2,26,27,28)/b23-10+,24-11+,25-12+/t13-,14-,15-/m0/s1
InChIKeyLEGQAFLDMAKIBJ-LZZFSPNCSA-N
MW392.52 g/mol
LogP-3.84
Rot. Bonds6

About 1,2,3-tris[(E)-[(2S)-piperazin-2-yl]methylideneamino]guanidine

1,2,3-tris[(E)-[(2S)-piperazin-2-yl]methylideneamino]guanidine (PubChem CID 98508713) has the molecular formula C16H32N12 and a molecular weight of 392.52 g/mol. Its IUPAC name is 1,2,3-tris[(E)-[(2S)-piperazin-2-yl]methylideneamino]guanidine.

Molecular Properties

Compound Name1,2,3-tris[(E)-[(2S)-piperazin-2-yl]methylideneamino]guanidine
PubChem CID98508713
Molecular FormulaC16H32N12
Molecular Weight392.52 g/mol
Exact Mass392.29
IUPAC Name1,2,3-tris[(E)-[(2S)-piperazin-2-yl]methylideneamino]guanidine
SMILESC(=N/N=C(N/N=C/[C@@H]1CNCCN1)N/N=C/[C@@H]1CNCCN1)\[C@@H]1CNCCN1
InChIInChI=1S/C16H32N12/c1-4-20-13(7-17-1)10-23-26-16(27-24-11-14-8-18-2-5-21-14)28-25-12-15-9-19-3-6-22-15/h10-15,17-22H,1-9H2,(H2,26,27,28)/b23-10+,24-11+,25-12+/t13-,14-,15-/m0/s1
InChIKeyLEGQAFLDMAKIBJ-LZZFSPNCSA-N
XLogP-3.84
TPSA145.68 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 5-3.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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

sodium;hydride;piperazine-2-carbaldehyde
CID 175278882
[[(2R)-pyrrolidin-2-yl]methylideneamino]urea
CID 130912881
(2R)-piperazin-2-ol;hydrochloride
CID 139968437
(2S)-1-piperazin-2-ylpropan-2-ol
CID 69210307
(2S)-1-piperazin-2-ylpropan-2-ol;dihydrochloride
CID 175885575
2-[(E)-but-2-en-2-yl]piperazine;ethane
CID 169255491
2-(2,2-difluoroethyl)piperazine
CID 91803153
N-cyclopropylpiperazine-2-carboxamide
CID 83806832
2-(azidomethyl)piperazine
CID 90243445
trans-(2S,8S)-2,8-dimethyl-1,4,7,10,13-pentazacyclopentadecane
CID 14942559
2-methylpiperazine;hydrate
CID 141084178
[(2S)-1,4,7,10-tetrazacyclododec-2-yl]methanamine
CID 129386497

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris[(E)-[(2S)-piperazin-2-yl]methylideneamino]guanidine?
The IUPAC name of 1,2,3-tris[(E)-[(2S)-piperazin-2-yl]methylideneamino]guanidine (CID 98508713) is 1,2,3-tris[(E)-[(2S)-piperazin-2-yl]methylideneamino]guanidine.
What is the SMILES notation for 1,2,3-tris[(E)-[(2S)-piperazin-2-yl]methylideneamino]guanidine?
The canonical SMILES for 1,2,3-tris[(E)-[(2S)-piperazin-2-yl]methylideneamino]guanidine is C(=N/N=C(N/N=C/[C@@H]1CNCCN1)N/N=C/[C@@H]1CNCCN1)\[C@@H]1CNCCN1.
What is the InChIKey of 1,2,3-tris[(E)-[(2S)-piperazin-2-yl]methylideneamino]guanidine?
The InChIKey is LEGQAFLDMAKIBJ-LZZFSPNCSA-N. The full InChI is InChI=1S/C16H32N12/c1-4-20-13(7-17-1)10-23-26-16(27-24-11-14-8-18-2-5-21-14)28-25-12-15-9-19-3-6-22-15/h10-15,17-22H,1-9H2,(H2,26,27,28)/b23-10+,24-11+,25-12+/t13-,14-,15-/m0/s1.
What are the key properties of 1,2,3-tris[(E)-[(2S)-piperazin-2-yl]methylideneamino]guanidine?
1,2,3-tris[(E)-[(2S)-piperazin-2-yl]methylideneamino]guanidine has a molecular weight of 392.52 g/mol, XLogP of -3.84, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris[(E)-[(2S)-piperazin-2-yl]methylideneamino]guanidine is sourced from PubChem (CID 98508713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).