9-[2-[3-[2-(3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)ethoxy]phenoxy]ethyl]-3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane dibromide

C28H48Br2N4O2 — CID 27862

IUPAC9-[2-[3-[2-(3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)ethoxy]phenoxy]ethyl]-3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane dibromide
SMILESCN1CC2CCCC(C1)[N+]2(C)CCOc1cccc(OCC[N+]2(C)C3CCCC2CN(C)C3)c1.[Br-].[Br-]
InChIInChI=1S/C28H48N4O2.2BrH/c1-29-19-23-8-5-9-24(20-29)31(23,3)14-16-33-27-12-7-13-28(18-27)34-17-15-32(4)25-10-6-11-26(32)22-30(2)21-25;;/h7,12-13,18,23-26H,5-6,8-11,14-17,19-22H2,1-4H3;2*1H/q+2;;/p-2
InChIKeySHPYEHSBMBEIEK-UHFFFAOYSA-L
MW632.53 g/mol
LogP-2.92
Rot. Bonds8

About 9-[2-[3-[2-(3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)ethoxy]phenoxy]ethyl]-3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane dibromide

9-[2-[3-[2-(3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)ethoxy]phenoxy]ethyl]-3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane dibromide (PubChem CID 27862) has the molecular formula C28H48Br2N4O2 and a molecular weight of 632.53 g/mol. Its IUPAC name is 9-[2-[3-[2-(3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)ethoxy]phenoxy]ethyl]-3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane dibromide.

Molecular Properties

Compound Name9-[2-[3-[2-(3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)ethoxy]phenoxy]ethyl]-3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane dibromide
PubChem CID27862
Molecular FormulaC28H48Br2N4O2
Molecular Weight632.53 g/mol
Exact Mass630.21
IUPAC Name9-[2-[3-[2-(3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)ethoxy]phenoxy]ethyl]-3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane dibromide
SMILESCN1CC2CCCC(C1)[N+]2(C)CCOc1cccc(OCC[N+]2(C)C3CCCC2CN(C)C3)c1.[Br-].[Br-]
InChIInChI=1S/C28H48N4O2.2BrH/c1-29-19-23-8-5-9-24(20-29)31(23,3)14-16-33-27-12-7-13-28(18-27)34-17-15-32(4)25-10-6-11-26(32)22-30(2)21-25;;/h7,12-13,18,23-26H,5-6,8-11,14-17,19-22H2,1-4H3;2*1H/q+2;;/p-2
InChIKeySHPYEHSBMBEIEK-UHFFFAOYSA-L
XLogP-2.92
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.53
LogP ≤ 5-2.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[2-[3-[2-(3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)ethoxy]phenoxy]ethyl]-3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane dibromide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-[2-(3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)ethoxy]phenoxy]ethyl]-3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane dibromide?
The IUPAC name of 9-[2-[3-[2-(3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)ethoxy]phenoxy]ethyl]-3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane dibromide (CID 27862) is 9-[2-[3-[2-(3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)ethoxy]phenoxy]ethyl]-3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane dibromide.
What is the SMILES notation for 9-[2-[3-[2-(3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)ethoxy]phenoxy]ethyl]-3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane dibromide?
The canonical SMILES for 9-[2-[3-[2-(3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)ethoxy]phenoxy]ethyl]-3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane dibromide is CN1CC2CCCC(C1)[N+]2(C)CCOc1cccc(OCC[N+]2(C)C3CCCC2CN(C)C3)c1.[Br-].[Br-].
What is the InChIKey of 9-[2-[3-[2-(3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)ethoxy]phenoxy]ethyl]-3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane dibromide?
The InChIKey is SHPYEHSBMBEIEK-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H48N4O2.2BrH/c1-29-19-23-8-5-9-24(20-29)31(23,3)14-16-33-27-12-7-13-28(18-27)34-17-15-32(4)25-10-6-11-26(32)22-30(2)21-25;;/h7,12-13,18,23-26H,5-6,8-11,14-17,19-22H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 9-[2-[3-[2-(3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)ethoxy]phenoxy]ethyl]-3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane dibromide?
9-[2-[3-[2-(3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)ethoxy]phenoxy]ethyl]-3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane dibromide has a molecular weight of 632.53 g/mol, XLogP of -2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[3-[2-(3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)ethoxy]phenoxy]ethyl]-3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane dibromide is sourced from PubChem (CID 27862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).