dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride

C24H34Cl2N4O4 — CID 172851166

IUPACdibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride
SMILESO=C(OCc1ccccc1)N1CC[NH2+]CCN(C(=O)OCc2ccccc2)CC[NH2+]CC1.[Cl-].[Cl-]
InChIInChI=1S/C24H32N4O4.2ClH/c29-23(31-19-21-7-3-1-4-8-21)27-15-11-25-13-17-28(18-14-26-12-16-27)24(30)32-20-22-9-5-2-6-10-22;;/h1-10,25-26H,11-20H2;2*1H
InChIKeyYBXLBPFXNJFALP-UHFFFAOYSA-N
MW513.47 g/mol
LogP-5.59
Rot. Bonds4

About dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride

dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride (PubChem CID 172851166) has the molecular formula C24H34Cl2N4O4 and a molecular weight of 513.47 g/mol. Its IUPAC name is dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride.

Molecular Properties

Compound Namedibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride
PubChem CID172851166
Molecular FormulaC24H34Cl2N4O4
Molecular Weight513.47 g/mol
Exact Mass512.20
IUPAC Namedibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride
SMILESO=C(OCc1ccccc1)N1CC[NH2+]CCN(C(=O)OCc2ccccc2)CC[NH2+]CC1.[Cl-].[Cl-]
InChIInChI=1S/C24H32N4O4.2ClH/c29-23(31-19-21-7-3-1-4-8-21)27-15-11-25-13-17-28(18-14-26-12-16-27)24(30)32-20-22-9-5-2-6-10-22;;/h1-10,25-26H,11-20H2;2*1H
InChIKeyYBXLBPFXNJFALP-UHFFFAOYSA-N
XLogP-5.59
TPSA92.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 5-5.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-sulfonylpiperazin-4-ium-1-carboxylate chloride
CID 18328922
benzyl 4-(2-iodobenzoyl)piperazine-1-carboxylate
CID 108567896
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829
benzyl 4-propanethioylpiperazine-1-carboxylate
CID 123985918
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-(2-hydroxybenzoyl)piperazine-1-carboxylate
CID 108568153

Frequently Asked Questions

What is the IUPAC name of dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride?
The IUPAC name of dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride (CID 172851166) is dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride.
What is the SMILES notation for dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride?
The canonical SMILES for dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride is O=C(OCc1ccccc1)N1CC[NH2+]CCN(C(=O)OCc2ccccc2)CC[NH2+]CC1.[Cl-].[Cl-].
What is the InChIKey of dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride?
The InChIKey is YBXLBPFXNJFALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4.2ClH/c29-23(31-19-21-7-3-1-4-8-21)27-15-11-25-13-17-28(18-14-26-12-16-27)24(30)32-20-22-9-5-2-6-10-22;;/h1-10,25-26H,11-20H2;2*1H.
What are the key properties of dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride?
dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride has a molecular weight of 513.47 g/mol, XLogP of -5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride is sourced from PubChem (CID 172851166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).