dodecyl-[3-(hepta-1,6-dien-4-ylazaniumyl)propyl]-dimethylazanium;bromide;chloride

C24H50BrClN2 — CID 86593801

IUPACdodecyl-[3-(hepta-1,6-dien-4-ylazaniumyl)propyl]-dimethylazanium;bromide;chloride
SMILESC=CCC(CC=C)[NH2+]CCC[N+](C)(C)CCCCCCCCCCCC.[Br-].[Cl-]
InChIInChI=1S/C24H49N2.BrH.ClH/c1-6-9-10-11-12-13-14-15-16-17-22-26(4,5)23-18-21-25-24(19-7-2)20-8-3;;/h7-8,24-25H,2-3,6,9-23H2,1,4-5H3;2*1H/q+1;;/p-1
InChIKeyPISUBBZCUVXDGR-UHFFFAOYSA-M
MW482.04 g/mol
LogP-0.53
Rot. Bonds20

About dodecyl-[3-(hepta-1,6-dien-4-ylazaniumyl)propyl]-dimethylazanium;bromide;chloride

dodecyl-[3-(hepta-1,6-dien-4-ylazaniumyl)propyl]-dimethylazanium;bromide;chloride (PubChem CID 86593801) has the molecular formula C24H50BrClN2 and a molecular weight of 482.04 g/mol. Its IUPAC name is dodecyl-[3-(hepta-1,6-dien-4-ylazaniumyl)propyl]-dimethylazanium;bromide;chloride.

Molecular Properties

Compound Namedodecyl-[3-(hepta-1,6-dien-4-ylazaniumyl)propyl]-dimethylazanium;bromide;chloride
PubChem CID86593801
Molecular FormulaC24H50BrClN2
Molecular Weight482.04 g/mol
Exact Mass480.28
IUPAC Namedodecyl-[3-(hepta-1,6-dien-4-ylazaniumyl)propyl]-dimethylazanium;bromide;chloride
SMILESC=CCC(CC=C)[NH2+]CCC[N+](C)(C)CCCCCCCCCCCC.[Br-].[Cl-]
InChIInChI=1S/C24H49N2.BrH.ClH/c1-6-9-10-11-12-13-14-15-16-17-22-26(4,5)23-18-21-25-24(19-7-2)20-8-3;;/h7-8,24-25H,2-3,6,9-23H2,1,4-5H3;2*1H/q+1;;/p-1
InChIKeyPISUBBZCUVXDGR-UHFFFAOYSA-M
XLogP-0.53
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.04
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

hexyl-icosyl-dimethylazanium chloride
CID 141083999
docosyl-dimethyl-octylazanium bromide
CID 71367843
6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
CID 175685910
decyl-hexyl-dimethylazanium chloride
CID 19369138
bis(hexadecyl-dimethyl-octadecylazanium) dichloride
CID 141075415
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
CID 154726412
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide
CID 12958279
decyl-dimethyl-nonylazanium chloride
CID 23185420
dodecyl-hex-5-enyl-dimethylazanium
CID 14625828
azanium;dimethyl-di(tetradecyl)azanium;dibromide
CID 172853989
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413
heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 175704870

Frequently Asked Questions

What is the IUPAC name of dodecyl-[3-(hepta-1,6-dien-4-ylazaniumyl)propyl]-dimethylazanium;bromide;chloride?
The IUPAC name of dodecyl-[3-(hepta-1,6-dien-4-ylazaniumyl)propyl]-dimethylazanium;bromide;chloride (CID 86593801) is dodecyl-[3-(hepta-1,6-dien-4-ylazaniumyl)propyl]-dimethylazanium;bromide;chloride.
What is the SMILES notation for dodecyl-[3-(hepta-1,6-dien-4-ylazaniumyl)propyl]-dimethylazanium;bromide;chloride?
The canonical SMILES for dodecyl-[3-(hepta-1,6-dien-4-ylazaniumyl)propyl]-dimethylazanium;bromide;chloride is C=CCC(CC=C)[NH2+]CCC[N+](C)(C)CCCCCCCCCCCC.[Br-].[Cl-].
What is the InChIKey of dodecyl-[3-(hepta-1,6-dien-4-ylazaniumyl)propyl]-dimethylazanium;bromide;chloride?
The InChIKey is PISUBBZCUVXDGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H49N2.BrH.ClH/c1-6-9-10-11-12-13-14-15-16-17-22-26(4,5)23-18-21-25-24(19-7-2)20-8-3;;/h7-8,24-25H,2-3,6,9-23H2,1,4-5H3;2*1H/q+1;;/p-1.
What are the key properties of dodecyl-[3-(hepta-1,6-dien-4-ylazaniumyl)propyl]-dimethylazanium;bromide;chloride?
dodecyl-[3-(hepta-1,6-dien-4-ylazaniumyl)propyl]-dimethylazanium;bromide;chloride has a molecular weight of 482.04 g/mol, XLogP of -0.53, 20 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[3-(hepta-1,6-dien-4-ylazaniumyl)propyl]-dimethylazanium;bromide;chloride is sourced from PubChem (CID 86593801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).