dimethyl(dioctadecyl)azanium;trimethyl(octadecyl)azanium;dichloride

C59H126Cl2N2 — CID 140520120

IUPACdimethyl(dioctadecyl)azanium;trimethyl(octadecyl)azanium;dichloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-].[Cl-]
InChIInChI=1S/C38H80N.C21H46N.2ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;;/h5-38H2,1-4H3;5-21H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyJBCULNVDTMJWHB-UHFFFAOYSA-L
MW934.58 g/mol
LogP14.55
Rot. Bonds51

About dimethyl(dioctadecyl)azanium;trimethyl(octadecyl)azanium;dichloride

dimethyl(dioctadecyl)azanium;trimethyl(octadecyl)azanium;dichloride (PubChem CID 140520120) has the molecular formula C59H126Cl2N2 and a molecular weight of 934.58 g/mol. Its IUPAC name is dimethyl(dioctadecyl)azanium;trimethyl(octadecyl)azanium;dichloride.

Molecular Properties

Compound Namedimethyl(dioctadecyl)azanium;trimethyl(octadecyl)azanium;dichloride
PubChem CID140520120
Molecular FormulaC59H126Cl2N2
Molecular Weight934.58 g/mol
Exact Mass932.93
IUPAC Namedimethyl(dioctadecyl)azanium;trimethyl(octadecyl)azanium;dichloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-].[Cl-]
InChIInChI=1S/C38H80N.C21H46N.2ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;;/h5-38H2,1-4H3;5-21H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyJBCULNVDTMJWHB-UHFFFAOYSA-L
XLogP14.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds51
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.58
LogP ≤ 514.55
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

didodecyl(dimethyl)azanium;dimethyl-di(tetradecyl)azanium;dodecyl(trimethyl)azanium;trimethyl(pentadecyl)azanium;trimethyl(tetradecyl)azanium;pentachloride
CID 157131807
dimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium chloride
CID 167995923
heptyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium;methane;dichloride
CID 169424335
dimethyl(dioctyl)azanium;trimethyl(octadecyl)azanium;dibromide
CID 158508954
hexyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide
CID 71341601
docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride
CID 160555820
dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611
pentakis(decyl(trimethyl)azanium);pentachloride
CID 158242115
hexyl-icosyl-dimethylazanium chloride
CID 141083999
decyl-hexyl-dimethylazanium chloride
CID 19369138
dotetracontyl(trimethyl)azanium chloride
CID 141323567
hexatetracontyl(trimethyl)azanium chloride
CID 118223387

Frequently Asked Questions

What is the IUPAC name of dimethyl(dioctadecyl)azanium;trimethyl(octadecyl)azanium;dichloride?
The IUPAC name of dimethyl(dioctadecyl)azanium;trimethyl(octadecyl)azanium;dichloride (CID 140520120) is dimethyl(dioctadecyl)azanium;trimethyl(octadecyl)azanium;dichloride.
What is the SMILES notation for dimethyl(dioctadecyl)azanium;trimethyl(octadecyl)azanium;dichloride?
The canonical SMILES for dimethyl(dioctadecyl)azanium;trimethyl(octadecyl)azanium;dichloride is CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-].[Cl-].
What is the InChIKey of dimethyl(dioctadecyl)azanium;trimethyl(octadecyl)azanium;dichloride?
The InChIKey is JBCULNVDTMJWHB-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H80N.C21H46N.2ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;;/h5-38H2,1-4H3;5-21H2,1-4H3;2*1H/q2*+1;;/p-2.
What are the key properties of dimethyl(dioctadecyl)azanium;trimethyl(octadecyl)azanium;dichloride?
dimethyl(dioctadecyl)azanium;trimethyl(octadecyl)azanium;dichloride has a molecular weight of 934.58 g/mol, XLogP of 14.55, 51 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(dioctadecyl)azanium;trimethyl(octadecyl)azanium;dichloride is sourced from PubChem (CID 140520120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).