(1E,3E)-1-iodo-4-piperazin-1-ylbuta-1,3-diene-1,4-diamine

C8H15IN4 — CID 134406317

IUPAC(1E,3E)-1-iodo-4-piperazin-1-ylbuta-1,3-diene-1,4-diamine
SMILESN/C(I)=C\C=C(/N)N1CCNCC1
InChIInChI=1S/C8H15IN4/c9-7(10)1-2-8(11)13-5-3-12-4-6-13/h1-2,12H,3-6,10-11H2/b7-1-,8-2+
InChIKeyQEVIIKJUDHMGMG-JOTJMYPPSA-N
MW294.14 g/mol
LogP-0.07
Rot. Bonds2

About (1E,3E)-1-iodo-4-piperazin-1-ylbuta-1,3-diene-1,4-diamine

(1E,3E)-1-iodo-4-piperazin-1-ylbuta-1,3-diene-1,4-diamine (PubChem CID 134406317) has the molecular formula C8H15IN4 and a molecular weight of 294.14 g/mol. Its IUPAC name is (1E,3E)-1-iodo-4-piperazin-1-ylbuta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3E)-1-iodo-4-piperazin-1-ylbuta-1,3-diene-1,4-diamine
PubChem CID134406317
Molecular FormulaC8H15IN4
Molecular Weight294.14 g/mol
Exact Mass294.03
IUPAC Name(1E,3E)-1-iodo-4-piperazin-1-ylbuta-1,3-diene-1,4-diamine
SMILESN/C(I)=C\C=C(/N)N1CCNCC1
InChIInChI=1S/C8H15IN4/c9-7(10)1-2-8(11)13-5-3-12-4-6-13/h1-2,12H,3-6,10-11H2/b7-1-,8-2+
InChIKeyQEVIIKJUDHMGMG-JOTJMYPPSA-N
XLogP-0.07
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-iodo-4-piperazin-1-ylbuta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3E)-1-iodo-4-piperazin-1-ylbuta-1,3-diene-1,4-diamine (CID 134406317) is (1E,3E)-1-iodo-4-piperazin-1-ylbuta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3E)-1-iodo-4-piperazin-1-ylbuta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3E)-1-iodo-4-piperazin-1-ylbuta-1,3-diene-1,4-diamine is N/C(I)=C\C=C(/N)N1CCNCC1.
What is the InChIKey of (1E,3E)-1-iodo-4-piperazin-1-ylbuta-1,3-diene-1,4-diamine?
The InChIKey is QEVIIKJUDHMGMG-JOTJMYPPSA-N. The full InChI is InChI=1S/C8H15IN4/c9-7(10)1-2-8(11)13-5-3-12-4-6-13/h1-2,12H,3-6,10-11H2/b7-1-,8-2+.
What are the key properties of (1E,3E)-1-iodo-4-piperazin-1-ylbuta-1,3-diene-1,4-diamine?
(1E,3E)-1-iodo-4-piperazin-1-ylbuta-1,3-diene-1,4-diamine has a molecular weight of 294.14 g/mol, XLogP of -0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-iodo-4-piperazin-1-ylbuta-1,3-diene-1,4-diamine is sourced from PubChem (CID 134406317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).