hexanedioate;bis(2-piperazin-1-ium-1-ylethanamine)

C18H40N6O4 — CID 67738362

IUPAChexanedioate;bis(2-piperazin-1-ium-1-ylethanamine)
SMILESNCC[NH+]1CCNCC1.NCC[NH+]1CCNCC1.O=C([O-])CCCCC(=O)[O-]
InChIInChI=1S/2C6H15N3.C6H10O4/c2*7-1-4-9-5-2-8-3-6-9;7-5(8)3-1-2-4-6(9)10/h2*8H,1-7H2;1-4H2,(H,7,8)(H,9,10)
InChIKeyLQOHRPMJBSGWOQ-UHFFFAOYSA-N
MW404.56 g/mol
LogP-7.09
Rot. Bonds9

About hexanedioate;bis(2-piperazin-1-ium-1-ylethanamine)

hexanedioate;bis(2-piperazin-1-ium-1-ylethanamine) (PubChem CID 67738362) has the molecular formula C18H40N6O4 and a molecular weight of 404.56 g/mol. Its IUPAC name is hexanedioate;bis(2-piperazin-1-ium-1-ylethanamine).

Molecular Properties

Compound Namehexanedioate;bis(2-piperazin-1-ium-1-ylethanamine)
PubChem CID67738362
Molecular FormulaC18H40N6O4
Molecular Weight404.56 g/mol
Exact Mass404.31
IUPAC Namehexanedioate;bis(2-piperazin-1-ium-1-ylethanamine)
SMILESNCC[NH+]1CCNCC1.NCC[NH+]1CCNCC1.O=C([O-])CCCCC(=O)[O-]
InChIInChI=1S/2C6H15N3.C6H10O4/c2*7-1-4-9-5-2-8-3-6-9;7-5(8)3-1-2-4-6(9)10/h2*8H,1-7H2;1-4H2,(H,7,8)(H,9,10)
InChIKeyLQOHRPMJBSGWOQ-UHFFFAOYSA-N
XLogP-7.09
TPSA165.24 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 5-7.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexanedioate;bis(2-piperazin-1-ium-1-ylethanamine)?
The IUPAC name of hexanedioate;bis(2-piperazin-1-ium-1-ylethanamine) (CID 67738362) is hexanedioate;bis(2-piperazin-1-ium-1-ylethanamine).
What is the SMILES notation for hexanedioate;bis(2-piperazin-1-ium-1-ylethanamine)?
The canonical SMILES for hexanedioate;bis(2-piperazin-1-ium-1-ylethanamine) is NCC[NH+]1CCNCC1.NCC[NH+]1CCNCC1.O=C([O-])CCCCC(=O)[O-].
What is the InChIKey of hexanedioate;bis(2-piperazin-1-ium-1-ylethanamine)?
The InChIKey is LQOHRPMJBSGWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H15N3.C6H10O4/c2*7-1-4-9-5-2-8-3-6-9;7-5(8)3-1-2-4-6(9)10/h2*8H,1-7H2;1-4H2,(H,7,8)(H,9,10).
What are the key properties of hexanedioate;bis(2-piperazin-1-ium-1-ylethanamine)?
hexanedioate;bis(2-piperazin-1-ium-1-ylethanamine) has a molecular weight of 404.56 g/mol, XLogP of -7.09, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioate;bis(2-piperazin-1-ium-1-ylethanamine) is sourced from PubChem (CID 67738362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).