3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one;bis(1,6-dibromohexane-2,3,4,5-tetrol)

C22H40Br6N2O10 — CID 174513696

IUPAC3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one;bis(1,6-dibromohexane-2,3,4,5-tetrol)
SMILESO=C(CCBr)N1CCN(C(=O)CCBr)CC1.OC(CBr)C(O)C(O)C(O)CBr.OC(CBr)C(O)C(O)C(O)CBr
InChIInChI=1S/C10H16Br2N2O2.2C6H12Br2O4/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12;2*7-1-3(9)5(11)6(12)4(10)2-8/h1-8H2;2*3-6,9-12H,1-2H2
InChIKeySNSDJCNTUFGTMO-UHFFFAOYSA-N
MW971.99 g/mol
LogP-0.33
Rot. Bonds14

About 3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one;bis(1,6-dibromohexane-2,3,4,5-tetrol)

3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one;bis(1,6-dibromohexane-2,3,4,5-tetrol) (PubChem CID 174513696) has the molecular formula C22H40Br6N2O10 and a molecular weight of 971.99 g/mol. Its IUPAC name is 3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one;bis(1,6-dibromohexane-2,3,4,5-tetrol).

Molecular Properties

Compound Name3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one;bis(1,6-dibromohexane-2,3,4,5-tetrol)
PubChem CID174513696
Molecular FormulaC22H40Br6N2O10
Molecular Weight971.99 g/mol
Exact Mass965.78
IUPAC Name3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one;bis(1,6-dibromohexane-2,3,4,5-tetrol)
SMILESO=C(CCBr)N1CCN(C(=O)CCBr)CC1.OC(CBr)C(O)C(O)C(O)CBr.OC(CBr)C(O)C(O)C(O)CBr
InChIInChI=1S/C10H16Br2N2O2.2C6H12Br2O4/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12;2*7-1-3(9)5(11)6(12)4(10)2-8/h1-8H2;2*3-6,9-12H,1-2H2
InChIKeySNSDJCNTUFGTMO-UHFFFAOYSA-N
XLogP-0.33
TPSA202.46 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.99
LogP ≤ 5-0.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one;bis(1,6-dibromohexane-2,3,4,5-tetrol)?
The IUPAC name of 3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one;bis(1,6-dibromohexane-2,3,4,5-tetrol) (CID 174513696) is 3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one;bis(1,6-dibromohexane-2,3,4,5-tetrol).
What is the SMILES notation for 3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one;bis(1,6-dibromohexane-2,3,4,5-tetrol)?
The canonical SMILES for 3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one;bis(1,6-dibromohexane-2,3,4,5-tetrol) is O=C(CCBr)N1CCN(C(=O)CCBr)CC1.OC(CBr)C(O)C(O)C(O)CBr.OC(CBr)C(O)C(O)C(O)CBr.
What is the InChIKey of 3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one;bis(1,6-dibromohexane-2,3,4,5-tetrol)?
The InChIKey is SNSDJCNTUFGTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Br2N2O2.2C6H12Br2O4/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12;2*7-1-3(9)5(11)6(12)4(10)2-8/h1-8H2;2*3-6,9-12H,1-2H2.
What are the key properties of 3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one;bis(1,6-dibromohexane-2,3,4,5-tetrol)?
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one;bis(1,6-dibromohexane-2,3,4,5-tetrol) has a molecular weight of 971.99 g/mol, XLogP of -0.33, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one;bis(1,6-dibromohexane-2,3,4,5-tetrol) is sourced from PubChem (CID 174513696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).