[4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium bromide

C27H38BrN2O+ — CID 25162986

IUPAC[4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium bromide
SMILESC=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1.[Br-]
InChIInChI=1S/C27H38N2O.BrH/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2;/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3;1H/q+2;/p-1
InChIKeyWIEAONKWXVAHHJ-UHFFFAOYSA-M
MW486.52 g/mol
LogP2.33
Rot. Bonds12

About [4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium bromide

[4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium bromide (PubChem CID 25162986) has the molecular formula C27H38BrN2O+ and a molecular weight of 486.52 g/mol. Its IUPAC name is [4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium bromide.

Molecular Properties

Compound Name[4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium bromide
PubChem CID25162986
Molecular FormulaC27H38BrN2O+
Molecular Weight486.52 g/mol
Exact Mass485.22
IUPAC Name[4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium bromide
SMILESC=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1.[Br-]
InChIInChI=1S/C27H38N2O.BrH/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2;/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3;1H/q+2;/p-1
InChIKeyWIEAONKWXVAHHJ-UHFFFAOYSA-M
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

Bis(p-(dimethylamino)phenyl)methane
CID 7567
4,4'-Bis(dimethylamino)benzophenone
CID 7031
4-Dimethylaminochalcone
CID 5377268
Cyclopentanone, 2,5-bis[[4-(diethylamino)phenyl]methylene]-
CID 5702661
4-(Dimethylamino)benzophenone
CID 10737
4,4'-Bis(diethylamino)benzophenone
CID 66663
Valerylfentanyl
CID 21595398
4,4'-(3-Oxo-1,5-pentanediyl)bis(N,N-dimethyl-N-2-propenylbenzenaminium) dibromide
CID 9820
2,6-Bis(4-(dimethylamino)benzylidene)-1-cyclohexanone
CID 1550696
trans,trans-Bis[4-(dimethylamino)benzylidene]acetone
CID 785543
Michler's ethylene
CID 81995
4,4'-methylenebis[N,N-diethylaniline]
CID 67288

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium bromide?
The IUPAC name of [4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium bromide (CID 25162986) is [4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium bromide.
What is the SMILES notation for [4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium bromide?
The canonical SMILES for [4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium bromide is C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1.[Br-].
What is the InChIKey of [4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium bromide?
The InChIKey is WIEAONKWXVAHHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H38N2O.BrH/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2;/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3;1H/q+2;/p-1.
What are the key properties of [4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium bromide?
[4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium bromide has a molecular weight of 486.52 g/mol, XLogP of 2.33, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium bromide is sourced from PubChem (CID 25162986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).