4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium dibromide

C22H48Br2N4 — CID 3087815

IUPAC4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium dibromide
SMILESC[N+]1(C)CCN(CCCCCCCCCCN2CC[N+](C)(C)CC2)CC1.[Br-].[Br-]
InChIInChI=1S/C22H48N4.2BrH/c1-25(2)19-15-23(16-20-25)13-11-9-7-5-6-8-10-12-14-24-17-21-26(3,4)22-18-24;;/h5-22H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyPKNQVNAIDKCOQE-UHFFFAOYSA-L
MW528.46 g/mol
LogP-3.10
Rot. Bonds11

About 4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium dibromide

4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium dibromide (PubChem CID 3087815) has the molecular formula C22H48Br2N4 and a molecular weight of 528.46 g/mol. Its IUPAC name is 4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium dibromide.

Molecular Properties

Compound Name4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium dibromide
PubChem CID3087815
Molecular FormulaC22H48Br2N4
Molecular Weight528.46 g/mol
Exact Mass526.22
IUPAC Name4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium dibromide
SMILESC[N+]1(C)CCN(CCCCCCCCCCN2CC[N+](C)(C)CC2)CC1.[Br-].[Br-]
InChIInChI=1S/C22H48N4.2BrH/c1-25(2)19-15-23(16-20-25)13-11-9-7-5-6-8-10-12-14-24-17-21-26(3,4)22-18-24;;/h5-22H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyPKNQVNAIDKCOQE-UHFFFAOYSA-L
XLogP-3.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 5-3.10
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 4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium dibromide?
The IUPAC name of 4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium dibromide (CID 3087815) is 4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium dibromide.
What is the SMILES notation for 4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium dibromide?
The canonical SMILES for 4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium dibromide is C[N+]1(C)CCN(CCCCCCCCCCN2CC[N+](C)(C)CC2)CC1.[Br-].[Br-].
What is the InChIKey of 4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium dibromide?
The InChIKey is PKNQVNAIDKCOQE-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H48N4.2BrH/c1-25(2)19-15-23(16-20-25)13-11-9-7-5-6-8-10-12-14-24-17-21-26(3,4)22-18-24;;/h5-22H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium dibromide?
4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium dibromide has a molecular weight of 528.46 g/mol, XLogP of -3.10, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(4,4-dimethylpiperazin-4-ium-1-yl)decyl]-1,1-dimethylpiperazin-1-ium dibromide is sourced from PubChem (CID 3087815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).