diethylalumanylium;N-methyl-N-octadecyloctadecan-1-amine

C41H87AlN+ — CID 172821777

IUPACdiethylalumanylium;N-methyl-N-octadecyloctadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC.CC[Al+]CC
InChIInChI=1S/C37H77N.2C2H5.Al/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;2*1-2;/h4-37H2,1-3H3;2*1H2,2H3;/q;;;+1
InChIKeyUIBMZLPTGGERLR-UHFFFAOYSA-N
MW621.14 g/mol
LogP15.01
Rot. Bonds36

About diethylalumanylium;N-methyl-N-octadecyloctadecan-1-amine

diethylalumanylium;N-methyl-N-octadecyloctadecan-1-amine (PubChem CID 172821777) has the molecular formula C41H87AlN+ and a molecular weight of 621.14 g/mol. Its IUPAC name is diethylalumanylium;N-methyl-N-octadecyloctadecan-1-amine.

Molecular Properties

Compound Namediethylalumanylium;N-methyl-N-octadecyloctadecan-1-amine
PubChem CID172821777
Molecular FormulaC41H87AlN+
Molecular Weight621.14 g/mol
Exact Mass620.66
IUPAC Namediethylalumanylium;N-methyl-N-octadecyloctadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC.CC[Al+]CC
InChIInChI=1S/C37H77N.2C2H5.Al/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;2*1-2;/h4-37H2,1-3H3;2*1H2,2H3;/q;;;+1
InChIKeyUIBMZLPTGGERLR-UHFFFAOYSA-N
XLogP15.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.14
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-octadecyloctadecan-1-amine;N-methyl-N-tetradecyltetradecan-1-amine
CID 172776346
N-hexyl-N-methyldodecan-1-amine
CID 139978744
N-dodecyl-N-methyldodecan-1-amine;tetradecane
CID 118268401
N-hexadecyl-N-methylicosan-1-amine
CID 21242596
N-methyl-N-tridecyltetradecan-1-amine
CID 87351995
N-methyl-N-octylundecan-1-amine
CID 140654810
N,N'-dimethyl-N,N'-dioctyldecane-1,10-diamine
CID 19772875
N-methyl-N-nonylundecan-1-amine
CID 603442
N-methyl-N-pentacosylpentacosan-1-amine
CID 118952569
N-hexadecyl-N-methylhexadecan-1-amine;hydrochloride
CID 71350597
N-butyl-N-methylbutan-1-amine;N-decyl-N-methyldecan-1-amine;N-dodecyl-N-methyldodecan-1-amine;N-hexyl-N-methylhexan-1-amine;N-methyl-N-octyloctan-1-amine
CID 158494739
N-butyl-N-methyldodecan-1-amine;hydrochloride
CID 86105258

Frequently Asked Questions

What is the IUPAC name of diethylalumanylium;N-methyl-N-octadecyloctadecan-1-amine?
The IUPAC name of diethylalumanylium;N-methyl-N-octadecyloctadecan-1-amine (CID 172821777) is diethylalumanylium;N-methyl-N-octadecyloctadecan-1-amine.
What is the SMILES notation for diethylalumanylium;N-methyl-N-octadecyloctadecan-1-amine?
The canonical SMILES for diethylalumanylium;N-methyl-N-octadecyloctadecan-1-amine is CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC.CC[Al+]CC.
What is the InChIKey of diethylalumanylium;N-methyl-N-octadecyloctadecan-1-amine?
The InChIKey is UIBMZLPTGGERLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H77N.2C2H5.Al/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;2*1-2;/h4-37H2,1-3H3;2*1H2,2H3;/q;;;+1.
What are the key properties of diethylalumanylium;N-methyl-N-octadecyloctadecan-1-amine?
diethylalumanylium;N-methyl-N-octadecyloctadecan-1-amine has a molecular weight of 621.14 g/mol, XLogP of 15.01, 36 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethylalumanylium;N-methyl-N-octadecyloctadecan-1-amine is sourced from PubChem (CID 172821777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).