hexadecyl(trimethyl)azanium;tetraethylazanium;bromide;chloride

C27H62BrClN2 — CID 177106106

IUPAChexadecyl(trimethyl)azanium;tetraethylazanium;bromide;chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CC[N+](CC)(CC)CC.[Br-].[Cl-]
InChIInChI=1S/C19H42N.C8H20N.BrH.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-5-9(6-2,7-3)8-4;;/h5-19H2,1-4H3;5-8H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyOMRMMNFURZMBFE-UHFFFAOYSA-L
MW530.16 g/mol
LogP2.06
Rot. Bonds19

About hexadecyl(trimethyl)azanium;tetraethylazanium;bromide;chloride

hexadecyl(trimethyl)azanium;tetraethylazanium;bromide;chloride (PubChem CID 177106106) has the molecular formula C27H62BrClN2 and a molecular weight of 530.16 g/mol. Its IUPAC name is hexadecyl(trimethyl)azanium;tetraethylazanium;bromide;chloride.

Molecular Properties

Compound Namehexadecyl(trimethyl)azanium;tetraethylazanium;bromide;chloride
PubChem CID177106106
Molecular FormulaC27H62BrClN2
Molecular Weight530.16 g/mol
Exact Mass528.38
IUPAC Namehexadecyl(trimethyl)azanium;tetraethylazanium;bromide;chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CC[N+](CC)(CC)CC.[Br-].[Cl-]
InChIInChI=1S/C19H42N.C8H20N.BrH.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-5-9(6-2,7-3)8-4;;/h5-19H2,1-4H3;5-8H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyOMRMMNFURZMBFE-UHFFFAOYSA-L
XLogP2.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.16
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis(trimethyl(octadecyl)azanium);bromide;chloride
CID 155665439
ethyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 157278178
dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611
trimethyl(pentacontyl)azanium bromide
CID 118223247
docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride
CID 160555820
dopentacontyl(trimethyl)azanium chloride
CID 118223354
pentakis(decyl(trimethyl)azanium);pentachloride
CID 158242115
trimethyl(octyl)azanium chloride
CID 24949
dotetracontyl(trimethyl)azanium chloride
CID 141323567
hexatetracontyl(trimethyl)azanium chloride
CID 118223387
bis(trimethyl(octadecyl)azanium) dichloride
CID 139683023
hexadecyl(trimethyl)azanium;chloride;hydrate
CID 87398885

Frequently Asked Questions

What is the IUPAC name of hexadecyl(trimethyl)azanium;tetraethylazanium;bromide;chloride?
The IUPAC name of hexadecyl(trimethyl)azanium;tetraethylazanium;bromide;chloride (CID 177106106) is hexadecyl(trimethyl)azanium;tetraethylazanium;bromide;chloride.
What is the SMILES notation for hexadecyl(trimethyl)azanium;tetraethylazanium;bromide;chloride?
The canonical SMILES for hexadecyl(trimethyl)azanium;tetraethylazanium;bromide;chloride is CCCCCCCCCCCCCCCC[N+](C)(C)C.CC[N+](CC)(CC)CC.[Br-].[Cl-].
What is the InChIKey of hexadecyl(trimethyl)azanium;tetraethylazanium;bromide;chloride?
The InChIKey is OMRMMNFURZMBFE-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H42N.C8H20N.BrH.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-5-9(6-2,7-3)8-4;;/h5-19H2,1-4H3;5-8H2,1-4H3;2*1H/q2*+1;;/p-2.
What are the key properties of hexadecyl(trimethyl)azanium;tetraethylazanium;bromide;chloride?
hexadecyl(trimethyl)azanium;tetraethylazanium;bromide;chloride has a molecular weight of 530.16 g/mol, XLogP of 2.06, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(trimethyl)azanium;tetraethylazanium;bromide;chloride is sourced from PubChem (CID 177106106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).