1,10-bis(4,4-dimethylpiperazin-4-ium-1-yl)decane-1,10-dione

C22H44N4O2+2 — CID 6454139

IUPAC1,10-bis(4,4-dimethylpiperazin-4-ium-1-yl)decane-1,10-dione
SMILESC[N+]1(C)CCN(C(=O)CCCCCCCCC(=O)N2CC[N+](C)(C)CC2)CC1
InChIInChI=1S/C22H44N4O2/c1-25(2)17-13-23(14-18-25)21(27)11-9-7-5-6-8-10-12-22(28)24-15-19-26(3,4)20-16-24/h5-20H2,1-4H3/q+2
InChIKeyPSSXUTDJTNJQQV-UHFFFAOYSA-N
MW396.62 g/mol
LogP1.94
Rot. Bonds9

About 1,10-bis(4,4-dimethylpiperazin-4-ium-1-yl)decane-1,10-dione

1,10-bis(4,4-dimethylpiperazin-4-ium-1-yl)decane-1,10-dione (PubChem CID 6454139) has the molecular formula C22H44N4O2+2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 1,10-bis(4,4-dimethylpiperazin-4-ium-1-yl)decane-1,10-dione.

Molecular Properties

Compound Name1,10-bis(4,4-dimethylpiperazin-4-ium-1-yl)decane-1,10-dione
PubChem CID6454139
Molecular FormulaC22H44N4O2+2
Molecular Weight396.62 g/mol
Exact Mass396.35
IUPAC Name1,10-bis(4,4-dimethylpiperazin-4-ium-1-yl)decane-1,10-dione
SMILESC[N+]1(C)CCN(C(=O)CCCCCCCCC(=O)N2CC[N+](C)(C)CC2)CC1
InChIInChI=1S/C22H44N4O2/c1-25(2)17-13-23(14-18-25)21(27)11-9-7-5-6-8-10-12-22(28)24-15-19-26(3,4)20-16-24/h5-20H2,1-4H3/q+2
InChIKeyPSSXUTDJTNJQQV-UHFFFAOYSA-N
XLogP1.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,10-bis(4,4-dimethylpiperazin-4-ium-1-yl)decane-1,10-dione?
The IUPAC name of 1,10-bis(4,4-dimethylpiperazin-4-ium-1-yl)decane-1,10-dione (CID 6454139) is 1,10-bis(4,4-dimethylpiperazin-4-ium-1-yl)decane-1,10-dione.
What is the SMILES notation for 1,10-bis(4,4-dimethylpiperazin-4-ium-1-yl)decane-1,10-dione?
The canonical SMILES for 1,10-bis(4,4-dimethylpiperazin-4-ium-1-yl)decane-1,10-dione is C[N+]1(C)CCN(C(=O)CCCCCCCCC(=O)N2CC[N+](C)(C)CC2)CC1.
What is the InChIKey of 1,10-bis(4,4-dimethylpiperazin-4-ium-1-yl)decane-1,10-dione?
The InChIKey is PSSXUTDJTNJQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O2/c1-25(2)17-13-23(14-18-25)21(27)11-9-7-5-6-8-10-12-22(28)24-15-19-26(3,4)20-16-24/h5-20H2,1-4H3/q+2.
What are the key properties of 1,10-bis(4,4-dimethylpiperazin-4-ium-1-yl)decane-1,10-dione?
1,10-bis(4,4-dimethylpiperazin-4-ium-1-yl)decane-1,10-dione has a molecular weight of 396.62 g/mol, XLogP of 1.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-bis(4,4-dimethylpiperazin-4-ium-1-yl)decane-1,10-dione is sourced from PubChem (CID 6454139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).