[5-[dimethyl-(4-prop-2-enylphenyl)azaniumyl]-3-oxopentyl]-dimethyl-(4-prop-2-enylphenyl)azanium dibromide

C27H38Br2N2O — CID 11957453

IUPAC[5-[dimethyl-(4-prop-2-enylphenyl)azaniumyl]-3-oxopentyl]-dimethyl-(4-prop-2-enylphenyl)azanium dibromide
SMILESC=CCc1ccc([N+](C)(C)CCC(=O)CC[N+](C)(C)c2ccc(CC=C)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C27H38N2O.2BrH/c1-7-9-23-11-15-25(16-12-23)28(3,4)21-19-27(30)20-22-29(5,6)26-17-13-24(10-8-2)14-18-26;;/h7-8,11-18H,1-2,9-10,19-22H2,3-6H3;2*1H/q+2;;/p-2
InChIKeyGIMGLDRADQXPFN-UHFFFAOYSA-L
MW566.42 g/mol
LogP-0.67
Rot. Bonds12

About [5-[dimethyl-(4-prop-2-enylphenyl)azaniumyl]-3-oxopentyl]-dimethyl-(4-prop-2-enylphenyl)azanium dibromide

[5-[dimethyl-(4-prop-2-enylphenyl)azaniumyl]-3-oxopentyl]-dimethyl-(4-prop-2-enylphenyl)azanium dibromide (PubChem CID 11957453) has the molecular formula C27H38Br2N2O and a molecular weight of 566.42 g/mol. Its IUPAC name is [5-[dimethyl-(4-prop-2-enylphenyl)azaniumyl]-3-oxopentyl]-dimethyl-(4-prop-2-enylphenyl)azanium dibromide.

Molecular Properties

Compound Name[5-[dimethyl-(4-prop-2-enylphenyl)azaniumyl]-3-oxopentyl]-dimethyl-(4-prop-2-enylphenyl)azanium dibromide
PubChem CID11957453
Molecular FormulaC27H38Br2N2O
Molecular Weight566.42 g/mol
Exact Mass564.14
IUPAC Name[5-[dimethyl-(4-prop-2-enylphenyl)azaniumyl]-3-oxopentyl]-dimethyl-(4-prop-2-enylphenyl)azanium dibromide
SMILESC=CCc1ccc([N+](C)(C)CCC(=O)CC[N+](C)(C)c2ccc(CC=C)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C27H38N2O.2BrH/c1-7-9-23-11-15-25(16-12-23)28(3,4)21-19-27(30)20-22-29(5,6)26-17-13-24(10-8-2)14-18-26;;/h7-8,11-18H,1-2,9-10,19-22H2,3-6H3;2*1H/q+2;;/p-2
InChIKeyGIMGLDRADQXPFN-UHFFFAOYSA-L
XLogP-0.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.42
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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 [5-[dimethyl-(4-prop-2-enylphenyl)azaniumyl]-3-oxopentyl]-dimethyl-(4-prop-2-enylphenyl)azanium dibromide?
The IUPAC name of [5-[dimethyl-(4-prop-2-enylphenyl)azaniumyl]-3-oxopentyl]-dimethyl-(4-prop-2-enylphenyl)azanium dibromide (CID 11957453) is [5-[dimethyl-(4-prop-2-enylphenyl)azaniumyl]-3-oxopentyl]-dimethyl-(4-prop-2-enylphenyl)azanium dibromide.
What is the SMILES notation for [5-[dimethyl-(4-prop-2-enylphenyl)azaniumyl]-3-oxopentyl]-dimethyl-(4-prop-2-enylphenyl)azanium dibromide?
The canonical SMILES for [5-[dimethyl-(4-prop-2-enylphenyl)azaniumyl]-3-oxopentyl]-dimethyl-(4-prop-2-enylphenyl)azanium dibromide is C=CCc1ccc([N+](C)(C)CCC(=O)CC[N+](C)(C)c2ccc(CC=C)cc2)cc1.[Br-].[Br-].
What is the InChIKey of [5-[dimethyl-(4-prop-2-enylphenyl)azaniumyl]-3-oxopentyl]-dimethyl-(4-prop-2-enylphenyl)azanium dibromide?
The InChIKey is GIMGLDRADQXPFN-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H38N2O.2BrH/c1-7-9-23-11-15-25(16-12-23)28(3,4)21-19-27(30)20-22-29(5,6)26-17-13-24(10-8-2)14-18-26;;/h7-8,11-18H,1-2,9-10,19-22H2,3-6H3;2*1H/q+2;;/p-2.
What are the key properties of [5-[dimethyl-(4-prop-2-enylphenyl)azaniumyl]-3-oxopentyl]-dimethyl-(4-prop-2-enylphenyl)azanium dibromide?
[5-[dimethyl-(4-prop-2-enylphenyl)azaniumyl]-3-oxopentyl]-dimethyl-(4-prop-2-enylphenyl)azanium dibromide has a molecular weight of 566.42 g/mol, XLogP of -0.67, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[dimethyl-(4-prop-2-enylphenyl)azaniumyl]-3-oxopentyl]-dimethyl-(4-prop-2-enylphenyl)azanium dibromide is sourced from PubChem (CID 11957453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).