CID 175702664

C38H80AlClMgN — CID 175702664

IUPAC—
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Al].[Cl-].[Mg]
InChIInChI=1S/C38H80N.Al.ClH.Mg/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;;;/h5-38H2,1-4H3;;1H;/q+1;;;/p-1
InChIKeyBBZIWHBEFRLIMO-UHFFFAOYSA-M
MW637.81 g/mol
LogP9.83
Rot. Bonds34

About CID 175702664

CID 175702664 (PubChem CID 175702664) has the molecular formula C38H80AlClMgN and a molecular weight of 637.81 g/mol.

Molecular Properties

Compound NameCID 175702664
PubChem CID175702664
Molecular FormulaC38H80AlClMgN
Molecular Weight637.81 g/mol
Exact Mass636.56
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Al].[Cl-].[Mg]
InChIInChI=1S/C38H80N.Al.ClH.Mg/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;;;/h5-38H2,1-4H3;;1H;/q+1;;;/p-1
InChIKeyBBZIWHBEFRLIMO-UHFFFAOYSA-M
XLogP9.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.81
LogP ≤ 59.83
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

hexyl-icosyl-dimethylazanium chloride
CID 141083999
decyl-hexyl-dimethylazanium chloride
CID 19369138
bis(hexadecyl-dimethyl-octadecylazanium) dichloride
CID 141075415
decyl-dimethyl-nonylazanium chloride
CID 23185420
heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 175704870
hexatriacontyl-hexyl-dimethylazanium
CID 141487817
dodecyl-dimethyl-undecylazanium
CID 21491028
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280

Frequently Asked Questions

What is the IUPAC name of CID 175702664?
The IUPAC name of CID 175702664 (CID 175702664) is not available.
What is the SMILES notation for CID 175702664?
The canonical SMILES for CID 175702664 is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Al].[Cl-].[Mg].
What is the InChIKey of CID 175702664?
The InChIKey is BBZIWHBEFRLIMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H80N.Al.ClH.Mg/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;;;/h5-38H2,1-4H3;;1H;/q+1;;;/p-1.
What are the key properties of CID 175702664?
CID 175702664 has a molecular weight of 637.81 g/mol, XLogP of 9.83, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175702664 is sourced from PubChem (CID 175702664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).