(4-azaniumylpiperazin-1-yl)azanium;bis((E)-3-(2-chlorophenyl)prop-2-enoate)

C22H26Cl2N4O4 — CID 6433758

IUPAC(4-azaniumylpiperazin-1-yl)azanium;bis((E)-3-(2-chlorophenyl)prop-2-enoate)
SMILESO=C([O-])/C=C/c1ccccc1Cl.O=C([O-])/C=C/c1ccccc1Cl.[NH3+]N1CCN([NH3+])CC1
InChIInChI=1S/2C9H7ClO2.C4H12N4/c2*10-8-4-2-1-3-7(8)5-6-9(11)12;5-7-1-2-8(6)4-3-7/h2*1-6H,(H,11,12);1-6H2/b2*6-5+;
InChIKeyQUPWYAALBFTQFV-PJJNIZFLSA-N
MW481.38 g/mol
LogP-0.88
Rot. Bonds4

About (4-azaniumylpiperazin-1-yl)azanium;bis((E)-3-(2-chlorophenyl)prop-2-enoate)

(4-azaniumylpiperazin-1-yl)azanium;bis((E)-3-(2-chlorophenyl)prop-2-enoate) (PubChem CID 6433758) has the molecular formula C22H26Cl2N4O4 and a molecular weight of 481.38 g/mol. Its IUPAC name is (4-azaniumylpiperazin-1-yl)azanium;bis((E)-3-(2-chlorophenyl)prop-2-enoate).

Molecular Properties

Compound Name(4-azaniumylpiperazin-1-yl)azanium;bis((E)-3-(2-chlorophenyl)prop-2-enoate)
PubChem CID6433758
Molecular FormulaC22H26Cl2N4O4
Molecular Weight481.38 g/mol
Exact Mass480.13
IUPAC Name(4-azaniumylpiperazin-1-yl)azanium;bis((E)-3-(2-chlorophenyl)prop-2-enoate)
SMILESO=C([O-])/C=C/c1ccccc1Cl.O=C([O-])/C=C/c1ccccc1Cl.[NH3+]N1CCN([NH3+])CC1
InChIInChI=1S/2C9H7ClO2.C4H12N4/c2*10-8-4-2-1-3-7(8)5-6-9(11)12;5-7-1-2-8(6)4-3-7/h2*1-6H,(H,11,12);1-6H2/b2*6-5+;
InChIKeyQUPWYAALBFTQFV-PJJNIZFLSA-N
XLogP-0.88
TPSA142.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,3-dichlorophenyl)prop-2-enoate
CID 2063719
disodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate
CID 163359031
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586
(E)-1,3-bis(2-chlorophenyl)prop-2-en-1-one
CID 5388429
(2,5-dioxopyrrolidin-1-yl) 3-(2-chlorophenyl)prop-2-enoate
CID 4777919
(Z)-4-(2-chlorophenyl)-1,1,1-trifluorobut-3-en-2-one
CID 23274147
sodium (E)-3-(2-phenylphenyl)prop-2-enoate
CID 171935641
amino (E)-3-(2-chlorophenyl)prop-2-enoate
CID 10012953
3-(2-chlorophenyl)-1-phenothiazin-10-ylprop-2-en-1-one
CID 4292265
(E)-3-(2-chlorophenyl)-1-cyclopenta-2,4-dien-1-ylprop-2-en-1-one
CID 12072432
(E)-3-(2-chlorophenyl)-N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 6265521

Frequently Asked Questions

What is the IUPAC name of (4-azaniumylpiperazin-1-yl)azanium;bis((E)-3-(2-chlorophenyl)prop-2-enoate)?
The IUPAC name of (4-azaniumylpiperazin-1-yl)azanium;bis((E)-3-(2-chlorophenyl)prop-2-enoate) (CID 6433758) is (4-azaniumylpiperazin-1-yl)azanium;bis((E)-3-(2-chlorophenyl)prop-2-enoate).
What is the SMILES notation for (4-azaniumylpiperazin-1-yl)azanium;bis((E)-3-(2-chlorophenyl)prop-2-enoate)?
The canonical SMILES for (4-azaniumylpiperazin-1-yl)azanium;bis((E)-3-(2-chlorophenyl)prop-2-enoate) is O=C([O-])/C=C/c1ccccc1Cl.O=C([O-])/C=C/c1ccccc1Cl.[NH3+]N1CCN([NH3+])CC1.
What is the InChIKey of (4-azaniumylpiperazin-1-yl)azanium;bis((E)-3-(2-chlorophenyl)prop-2-enoate)?
The InChIKey is QUPWYAALBFTQFV-PJJNIZFLSA-N. The full InChI is InChI=1S/2C9H7ClO2.C4H12N4/c2*10-8-4-2-1-3-7(8)5-6-9(11)12;5-7-1-2-8(6)4-3-7/h2*1-6H,(H,11,12);1-6H2/b2*6-5+;.
What are the key properties of (4-azaniumylpiperazin-1-yl)azanium;bis((E)-3-(2-chlorophenyl)prop-2-enoate)?
(4-azaniumylpiperazin-1-yl)azanium;bis((E)-3-(2-chlorophenyl)prop-2-enoate) has a molecular weight of 481.38 g/mol, XLogP of -0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azaniumylpiperazin-1-yl)azanium;bis((E)-3-(2-chlorophenyl)prop-2-enoate) is sourced from PubChem (CID 6433758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).