1-N,3-N-bis[1-(4-piperazin-1-ylphenyl)ethylidene]propane-1,2,3-triimine

C27H37N7 — CID 149056967

IUPAC1-N,3-N-bis[1-(4-piperazin-1-ylphenyl)ethylidene]propane-1,2,3-triimine
SMILES[H]N=C(C/N=C(\C)c1ccc(N2CCNCC2)cc1)C/N=C(\C)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C27H37N7/c1-21(23-3-7-26(8-4-23)33-15-11-29-12-16-33)31-19-25(28)20-32-22(2)24-5-9-27(10-6-24)34-17-13-30-14-18-34/h3-10,28-30H,11-20H2,1-2H3/b31-21+,32-22+
InChIKeyQLAMCTHSZUYUIP-RWRHWQIFSA-N
MW459.64 g/mol
LogP2.84
Rot. Bonds8

About 1-N,3-N-bis[1-(4-piperazin-1-ylphenyl)ethylidene]propane-1,2,3-triimine

1-N,3-N-bis[1-(4-piperazin-1-ylphenyl)ethylidene]propane-1,2,3-triimine (PubChem CID 149056967) has the molecular formula C27H37N7 and a molecular weight of 459.64 g/mol. Its IUPAC name is 1-N,3-N-bis[1-(4-piperazin-1-ylphenyl)ethylidene]propane-1,2,3-triimine.

Molecular Properties

Compound Name1-N,3-N-bis[1-(4-piperazin-1-ylphenyl)ethylidene]propane-1,2,3-triimine
PubChem CID149056967
Molecular FormulaC27H37N7
Molecular Weight459.64 g/mol
Exact Mass459.31
IUPAC Name1-N,3-N-bis[1-(4-piperazin-1-ylphenyl)ethylidene]propane-1,2,3-triimine
SMILES[H]N=C(C/N=C(\C)c1ccc(N2CCNCC2)cc1)C/N=C(\C)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C27H37N7/c1-21(23-3-7-26(8-4-23)33-15-11-29-12-16-33)31-19-25(28)20-32-22(2)24-5-9-27(10-6-24)34-17-13-30-14-18-34/h3-10,28-30H,11-20H2,1-2H3/b31-21+,32-22+
InChIKeyQLAMCTHSZUYUIP-RWRHWQIFSA-N
XLogP2.84
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[1-(4-piperazin-1-ylphenyl)ethylidene]propane-1,2,3-triimine?
The IUPAC name of 1-N,3-N-bis[1-(4-piperazin-1-ylphenyl)ethylidene]propane-1,2,3-triimine (CID 149056967) is 1-N,3-N-bis[1-(4-piperazin-1-ylphenyl)ethylidene]propane-1,2,3-triimine.
What is the SMILES notation for 1-N,3-N-bis[1-(4-piperazin-1-ylphenyl)ethylidene]propane-1,2,3-triimine?
The canonical SMILES for 1-N,3-N-bis[1-(4-piperazin-1-ylphenyl)ethylidene]propane-1,2,3-triimine is [H]N=C(C/N=C(\C)c1ccc(N2CCNCC2)cc1)C/N=C(\C)c1ccc(N2CCNCC2)cc1.
What is the InChIKey of 1-N,3-N-bis[1-(4-piperazin-1-ylphenyl)ethylidene]propane-1,2,3-triimine?
The InChIKey is QLAMCTHSZUYUIP-RWRHWQIFSA-N. The full InChI is InChI=1S/C27H37N7/c1-21(23-3-7-26(8-4-23)33-15-11-29-12-16-33)31-19-25(28)20-32-22(2)24-5-9-27(10-6-24)34-17-13-30-14-18-34/h3-10,28-30H,11-20H2,1-2H3/b31-21+,32-22+.
What are the key properties of 1-N,3-N-bis[1-(4-piperazin-1-ylphenyl)ethylidene]propane-1,2,3-triimine?
1-N,3-N-bis[1-(4-piperazin-1-ylphenyl)ethylidene]propane-1,2,3-triimine has a molecular weight of 459.64 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[1-(4-piperazin-1-ylphenyl)ethylidene]propane-1,2,3-triimine is sourced from PubChem (CID 149056967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).