triethyl-[2-[(1R,3S)-1,2,2-trimethyl-3-[2-(triethylazaniumyl)ethoxycarbonyl]cyclopentanecarbonyl]oxyethyl]azanium dibromide

C26H52Br2N2O4 — CID 135121827

IUPACtriethyl-[2-[(1R,3S)-1,2,2-trimethyl-3-[2-(triethylazaniumyl)ethoxycarbonyl]cyclopentanecarbonyl]oxyethyl]azanium dibromide
SMILESCC[N+](CC)(CC)CCOC(=O)[C@H]1CC[C@@](C)(C(=O)OCC[N+](CC)(CC)CC)C1(C)C.[Br-].[Br-]
InChIInChI=1S/C26H52N2O4.2BrH/c1-10-27(11-2,12-3)18-20-31-23(29)22-16-17-26(9,25(22,7)8)24(30)32-21-19-28(13-4,14-5)15-6;;/h22H,10-21H2,1-9H3;2*1H/q+2;;/p-2/t22-,26+;;/m1../s1
InChIKeyVHKIVVZSRQZMCB-HEJCMRORSA-L
MW616.52 g/mol
LogP-1.72
Rot. Bonds14

About triethyl-[2-[(1R,3S)-1,2,2-trimethyl-3-[2-(triethylazaniumyl)ethoxycarbonyl]cyclopentanecarbonyl]oxyethyl]azanium dibromide

triethyl-[2-[(1R,3S)-1,2,2-trimethyl-3-[2-(triethylazaniumyl)ethoxycarbonyl]cyclopentanecarbonyl]oxyethyl]azanium dibromide (PubChem CID 135121827) has the molecular formula C26H52Br2N2O4 and a molecular weight of 616.52 g/mol. Its IUPAC name is triethyl-[2-[(1R,3S)-1,2,2-trimethyl-3-[2-(triethylazaniumyl)ethoxycarbonyl]cyclopentanecarbonyl]oxyethyl]azanium dibromide.

Molecular Properties

Compound Nametriethyl-[2-[(1R,3S)-1,2,2-trimethyl-3-[2-(triethylazaniumyl)ethoxycarbonyl]cyclopentanecarbonyl]oxyethyl]azanium dibromide
PubChem CID135121827
Molecular FormulaC26H52Br2N2O4
Molecular Weight616.52 g/mol
Exact Mass614.23
IUPAC Nametriethyl-[2-[(1R,3S)-1,2,2-trimethyl-3-[2-(triethylazaniumyl)ethoxycarbonyl]cyclopentanecarbonyl]oxyethyl]azanium dibromide
SMILESCC[N+](CC)(CC)CCOC(=O)[C@H]1CC[C@@](C)(C(=O)OCC[N+](CC)(CC)CC)C1(C)C.[Br-].[Br-]
InChIInChI=1S/C26H52N2O4.2BrH/c1-10-27(11-2,12-3)18-20-31-23(29)22-16-17-26(9,25(22,7)8)24(30)32-21-19-28(13-4,14-5)15-6;;/h22H,10-21H2,1-9H3;2*1H/q+2;;/p-2/t22-,26+;;/m1../s1
InChIKeyVHKIVVZSRQZMCB-HEJCMRORSA-L
XLogP-1.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.52
LogP ≤ 5-1.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethyl-[2-[(1R,3S)-1,2,2-trimethyl-3-[2-(triethylazaniumyl)ethoxycarbonyl]cyclopentanecarbonyl]oxyethyl]azanium dibromide?
The IUPAC name of triethyl-[2-[(1R,3S)-1,2,2-trimethyl-3-[2-(triethylazaniumyl)ethoxycarbonyl]cyclopentanecarbonyl]oxyethyl]azanium dibromide (CID 135121827) is triethyl-[2-[(1R,3S)-1,2,2-trimethyl-3-[2-(triethylazaniumyl)ethoxycarbonyl]cyclopentanecarbonyl]oxyethyl]azanium dibromide.
What is the SMILES notation for triethyl-[2-[(1R,3S)-1,2,2-trimethyl-3-[2-(triethylazaniumyl)ethoxycarbonyl]cyclopentanecarbonyl]oxyethyl]azanium dibromide?
The canonical SMILES for triethyl-[2-[(1R,3S)-1,2,2-trimethyl-3-[2-(triethylazaniumyl)ethoxycarbonyl]cyclopentanecarbonyl]oxyethyl]azanium dibromide is CC[N+](CC)(CC)CCOC(=O)[C@H]1CC[C@@](C)(C(=O)OCC[N+](CC)(CC)CC)C1(C)C.[Br-].[Br-].
What is the InChIKey of triethyl-[2-[(1R,3S)-1,2,2-trimethyl-3-[2-(triethylazaniumyl)ethoxycarbonyl]cyclopentanecarbonyl]oxyethyl]azanium dibromide?
The InChIKey is VHKIVVZSRQZMCB-HEJCMRORSA-L. The full InChI is InChI=1S/C26H52N2O4.2BrH/c1-10-27(11-2,12-3)18-20-31-23(29)22-16-17-26(9,25(22,7)8)24(30)32-21-19-28(13-4,14-5)15-6;;/h22H,10-21H2,1-9H3;2*1H/q+2;;/p-2/t22-,26+;;/m1../s1.
What are the key properties of triethyl-[2-[(1R,3S)-1,2,2-trimethyl-3-[2-(triethylazaniumyl)ethoxycarbonyl]cyclopentanecarbonyl]oxyethyl]azanium dibromide?
triethyl-[2-[(1R,3S)-1,2,2-trimethyl-3-[2-(triethylazaniumyl)ethoxycarbonyl]cyclopentanecarbonyl]oxyethyl]azanium dibromide has a molecular weight of 616.52 g/mol, XLogP of -1.72, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-[(1R,3S)-1,2,2-trimethyl-3-[2-(triethylazaniumyl)ethoxycarbonyl]cyclopentanecarbonyl]oxyethyl]azanium dibromide is sourced from PubChem (CID 135121827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).