(2R,5R,8R,11R)-1,7-dibenzyl-2,5,8,11-tetraethyl-1,7-diaza-4,10-diazoniacyclododecane dibromide

C30H50Br2N4 — CID 139057047

IUPAC(2R,5R,8R,11R)-1,7-dibenzyl-2,5,8,11-tetraethyl-1,7-diaza-4,10-diazoniacyclododecane dibromide
SMILESCC[C@@H]1CN(Cc2ccccc2)[C@H](CC)C[NH2+][C@H](CC)CN(Cc2ccccc2)[C@H](CC)C[NH2+]1.[Br-].[Br-]
InChIInChI=1S/C30H48N4.2BrH/c1-5-27-23-33(21-25-15-11-9-12-16-25)30(8-4)20-32-28(6-2)24-34(29(7-3)19-31-27)22-26-17-13-10-14-18-26;;/h9-18,27-32H,5-8,19-24H2,1-4H3;2*1H/t27-,28-,29-,30-;;/m1../s1
InChIKeyXKXYCHAYMMMPQR-UOOFAUBUSA-N
MW626.57 g/mol
LogP-2.75
Rot. Bonds8

About (2R,5R,8R,11R)-1,7-dibenzyl-2,5,8,11-tetraethyl-1,7-diaza-4,10-diazoniacyclododecane dibromide

(2R,5R,8R,11R)-1,7-dibenzyl-2,5,8,11-tetraethyl-1,7-diaza-4,10-diazoniacyclododecane dibromide (PubChem CID 139057047) has the molecular formula C30H50Br2N4 and a molecular weight of 626.57 g/mol. Its IUPAC name is (2R,5R,8R,11R)-1,7-dibenzyl-2,5,8,11-tetraethyl-1,7-diaza-4,10-diazoniacyclododecane dibromide.

Molecular Properties

Compound Name(2R,5R,8R,11R)-1,7-dibenzyl-2,5,8,11-tetraethyl-1,7-diaza-4,10-diazoniacyclododecane dibromide
PubChem CID139057047
Molecular FormulaC30H50Br2N4
Molecular Weight626.57 g/mol
Exact Mass624.24
IUPAC Name(2R,5R,8R,11R)-1,7-dibenzyl-2,5,8,11-tetraethyl-1,7-diaza-4,10-diazoniacyclododecane dibromide
SMILESCC[C@@H]1CN(Cc2ccccc2)[C@H](CC)C[NH2+][C@H](CC)CN(Cc2ccccc2)[C@H](CC)C[NH2+]1.[Br-].[Br-]
InChIInChI=1S/C30H48N4.2BrH/c1-5-27-23-33(21-25-15-11-9-12-16-25)30(8-4)20-32-28(6-2)24-34(29(7-3)19-31-27)22-26-17-13-10-14-18-26;;/h9-18,27-32H,5-8,19-24H2,1-4H3;2*1H/t27-,28-,29-,30-;;/m1../s1
InChIKeyXKXYCHAYMMMPQR-UOOFAUBUSA-N
XLogP-2.75
TPSA39.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.57
LogP ≤ 5-2.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 171735293
[(2R,5R)-4-benzyl-5-ethylmorpholin-2-yl]methanol
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[(2R,4S)-1-benzyl-4-methylpyrrolidin-2-yl]methanol
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methyl 4-benzyl-2-ethyl-5-(hydroxymethyl)piperazine-1-carboxylate
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(2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine
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1-benzyl-6-methylpiperidine-3,4-diol
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1-benzyl-5-ethyl-2-phenylpiperazine
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Frequently Asked Questions

What is the IUPAC name of (2R,5R,8R,11R)-1,7-dibenzyl-2,5,8,11-tetraethyl-1,7-diaza-4,10-diazoniacyclododecane dibromide?
The IUPAC name of (2R,5R,8R,11R)-1,7-dibenzyl-2,5,8,11-tetraethyl-1,7-diaza-4,10-diazoniacyclododecane dibromide (CID 139057047) is (2R,5R,8R,11R)-1,7-dibenzyl-2,5,8,11-tetraethyl-1,7-diaza-4,10-diazoniacyclododecane dibromide.
What is the SMILES notation for (2R,5R,8R,11R)-1,7-dibenzyl-2,5,8,11-tetraethyl-1,7-diaza-4,10-diazoniacyclododecane dibromide?
The canonical SMILES for (2R,5R,8R,11R)-1,7-dibenzyl-2,5,8,11-tetraethyl-1,7-diaza-4,10-diazoniacyclododecane dibromide is CC[C@@H]1CN(Cc2ccccc2)[C@H](CC)C[NH2+][C@H](CC)CN(Cc2ccccc2)[C@H](CC)C[NH2+]1.[Br-].[Br-].
What is the InChIKey of (2R,5R,8R,11R)-1,7-dibenzyl-2,5,8,11-tetraethyl-1,7-diaza-4,10-diazoniacyclododecane dibromide?
The InChIKey is XKXYCHAYMMMPQR-UOOFAUBUSA-N. The full InChI is InChI=1S/C30H48N4.2BrH/c1-5-27-23-33(21-25-15-11-9-12-16-25)30(8-4)20-32-28(6-2)24-34(29(7-3)19-31-27)22-26-17-13-10-14-18-26;;/h9-18,27-32H,5-8,19-24H2,1-4H3;2*1H/t27-,28-,29-,30-;;/m1../s1.
What are the key properties of (2R,5R,8R,11R)-1,7-dibenzyl-2,5,8,11-tetraethyl-1,7-diaza-4,10-diazoniacyclododecane dibromide?
(2R,5R,8R,11R)-1,7-dibenzyl-2,5,8,11-tetraethyl-1,7-diaza-4,10-diazoniacyclododecane dibromide has a molecular weight of 626.57 g/mol, XLogP of -2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,8R,11R)-1,7-dibenzyl-2,5,8,11-tetraethyl-1,7-diaza-4,10-diazoniacyclododecane dibromide is sourced from PubChem (CID 139057047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).