1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)prop-2-enyl]-4-aza-1-azoniabicyclo[2.2.2]octane;3-chloro-2-(chloromethyl)prop-1-ene;1,4-diazabicyclo[2.2.2]octane;dichloride

C26H48Cl4N6 — CID 162113745

IUPAC1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)prop-2-enyl]-4-aza-1-azoniabicyclo[2.2.2]octane;3-chloro-2-(chloromethyl)prop-1-ene;1,4-diazabicyclo[2.2.2]octane;dichloride
SMILESC1CN2CCN1CC2.C=C(CCl)CCl.C=C(C[N+]12CCN(CC1)CC2)C[N+]12CCN(CC1)CC2.[Cl-].[Cl-]
InChIInChI=1S/C16H30N4.C6H12N2.C4H6Cl2.2ClH/c1-16(14-19-8-2-17(3-9-19)4-10-19)15-20-11-5-18(6-12-20)7-13-20;1-2-8-5-3-7(1)4-6-8;1-4(2-5)3-6;;/h1-15H2;1-6H2;1-3H2;2*1H/q+2;;;;/p-2
InChIKeyLGMNFKKZTOKEKE-UHFFFAOYSA-L
MW586.52 g/mol
LogP-4.52
Rot. Bonds6

About 1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)prop-2-enyl]-4-aza-1-azoniabicyclo[2.2.2]octane;3-chloro-2-(chloromethyl)prop-1-ene;1,4-diazabicyclo[2.2.2]octane;dichloride

1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)prop-2-enyl]-4-aza-1-azoniabicyclo[2.2.2]octane;3-chloro-2-(chloromethyl)prop-1-ene;1,4-diazabicyclo[2.2.2]octane;dichloride (PubChem CID 162113745) has the molecular formula C26H48Cl4N6 and a molecular weight of 586.52 g/mol. Its IUPAC name is 1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)prop-2-enyl]-4-aza-1-azoniabicyclo[2.2.2]octane;3-chloro-2-(chloromethyl)prop-1-ene;1,4-diazabicyclo[2.2.2]octane;dichloride.

Molecular Properties

Compound Name1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)prop-2-enyl]-4-aza-1-azoniabicyclo[2.2.2]octane;3-chloro-2-(chloromethyl)prop-1-ene;1,4-diazabicyclo[2.2.2]octane;dichloride
PubChem CID162113745
Molecular FormulaC26H48Cl4N6
Molecular Weight586.52 g/mol
Exact Mass584.27
IUPAC Name1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)prop-2-enyl]-4-aza-1-azoniabicyclo[2.2.2]octane;3-chloro-2-(chloromethyl)prop-1-ene;1,4-diazabicyclo[2.2.2]octane;dichloride
SMILESC1CN2CCN1CC2.C=C(CCl)CCl.C=C(C[N+]12CCN(CC1)CC2)C[N+]12CCN(CC1)CC2.[Cl-].[Cl-]
InChIInChI=1S/C16H30N4.C6H12N2.C4H6Cl2.2ClH/c1-16(14-19-8-2-17(3-9-19)4-10-19)15-20-11-5-18(6-12-20)7-13-20;1-2-8-5-3-7(1)4-6-8;1-4(2-5)3-6;;/h1-15H2;1-6H2;1-3H2;2*1H/q+2;;;;/p-2
InChIKeyLGMNFKKZTOKEKE-UHFFFAOYSA-L
XLogP-4.52
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.52
LogP ≤ 5-4.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)prop-2-enyl]-4-aza-1-azoniabicyclo[2.2.2]octane;3-chloro-2-(chloromethyl)prop-1-ene;1,4-diazabicyclo[2.2.2]octane;dichloride?
The IUPAC name of 1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)prop-2-enyl]-4-aza-1-azoniabicyclo[2.2.2]octane;3-chloro-2-(chloromethyl)prop-1-ene;1,4-diazabicyclo[2.2.2]octane;dichloride (CID 162113745) is 1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)prop-2-enyl]-4-aza-1-azoniabicyclo[2.2.2]octane;3-chloro-2-(chloromethyl)prop-1-ene;1,4-diazabicyclo[2.2.2]octane;dichloride.
What is the SMILES notation for 1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)prop-2-enyl]-4-aza-1-azoniabicyclo[2.2.2]octane;3-chloro-2-(chloromethyl)prop-1-ene;1,4-diazabicyclo[2.2.2]octane;dichloride?
The canonical SMILES for 1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)prop-2-enyl]-4-aza-1-azoniabicyclo[2.2.2]octane;3-chloro-2-(chloromethyl)prop-1-ene;1,4-diazabicyclo[2.2.2]octane;dichloride is C1CN2CCN1CC2.C=C(CCl)CCl.C=C(C[N+]12CCN(CC1)CC2)C[N+]12CCN(CC1)CC2.[Cl-].[Cl-].
What is the InChIKey of 1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)prop-2-enyl]-4-aza-1-azoniabicyclo[2.2.2]octane;3-chloro-2-(chloromethyl)prop-1-ene;1,4-diazabicyclo[2.2.2]octane;dichloride?
The InChIKey is LGMNFKKZTOKEKE-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H30N4.C6H12N2.C4H6Cl2.2ClH/c1-16(14-19-8-2-17(3-9-19)4-10-19)15-20-11-5-18(6-12-20)7-13-20;1-2-8-5-3-7(1)4-6-8;1-4(2-5)3-6;;/h1-15H2;1-6H2;1-3H2;2*1H/q+2;;;;/p-2.
What are the key properties of 1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)prop-2-enyl]-4-aza-1-azoniabicyclo[2.2.2]octane;3-chloro-2-(chloromethyl)prop-1-ene;1,4-diazabicyclo[2.2.2]octane;dichloride?
1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)prop-2-enyl]-4-aza-1-azoniabicyclo[2.2.2]octane;3-chloro-2-(chloromethyl)prop-1-ene;1,4-diazabicyclo[2.2.2]octane;dichloride has a molecular weight of 586.52 g/mol, XLogP of -4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)prop-2-enyl]-4-aza-1-azoniabicyclo[2.2.2]octane;3-chloro-2-(chloromethyl)prop-1-ene;1,4-diazabicyclo[2.2.2]octane;dichloride is sourced from PubChem (CID 162113745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).