azane;1-(chloromethyl)-2,3,4-trioctadecylbenzene

C61H118ClN — CID 87573745

IUPACazane;1-(chloromethyl)-2,3,4-trioctadecylbenzene
SMILESCCCCCCCCCCCCCCCCCCc1ccc(CCl)c(CCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCC.N
InChIInChI=1S/C61H115Cl.H3N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-55-56-59(57-62)61(54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)60(58)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;/h55-56H,4-54,57H2,1-3H3;1H3
InChIKeyICNBOLHCHNJNJA-UHFFFAOYSA-N
MW901.07 g/mol
LogP23.00
Rot. Bonds52

About azane;1-(chloromethyl)-2,3,4-trioctadecylbenzene

azane;1-(chloromethyl)-2,3,4-trioctadecylbenzene (PubChem CID 87573745) has the molecular formula C61H118ClN and a molecular weight of 901.07 g/mol. Its IUPAC name is azane;1-(chloromethyl)-2,3,4-trioctadecylbenzene.

Molecular Properties

Compound Nameazane;1-(chloromethyl)-2,3,4-trioctadecylbenzene
PubChem CID87573745
Molecular FormulaC61H118ClN
Molecular Weight901.07 g/mol
Exact Mass899.90
IUPAC Nameazane;1-(chloromethyl)-2,3,4-trioctadecylbenzene
SMILESCCCCCCCCCCCCCCCCCCc1ccc(CCl)c(CCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCC.N
InChIInChI=1S/C61H115Cl.H3N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-55-56-59(57-62)61(54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)60(58)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;/h55-56H,4-54,57H2,1-3H3;1H3
InChIKeyICNBOLHCHNJNJA-UHFFFAOYSA-N
XLogP23.00
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds52
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.07
LogP ≤ 523.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene
CID 67829862
azane;1-(chloromethyl)-3,4-dimethyl-2-octylbenzene
CID 66778817
1,2,3,4-tetrabutylbenzene
CID 11220391
(2,3-dihexyl-6-nonylphenyl)methanamine
CID 161402444
3,4-diheptyl-2-hexylphenol
CID 66866250
[2,3,4-tri(nonyl)phenyl]phosphane
CID 22289981
1-iodo-2,3,4-tri(nonyl)benzene
CID 70513749
3,4,9,10-tetradodecylpicene
CID 58426518
1-(chloromethyl)-2-decylbenzene
CID 14385709
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
1,4-bis(chloromethyl)-2,5-didodecylbenzene
CID 71381372

Frequently Asked Questions

What is the IUPAC name of azane;1-(chloromethyl)-2,3,4-trioctadecylbenzene?
The IUPAC name of azane;1-(chloromethyl)-2,3,4-trioctadecylbenzene (CID 87573745) is azane;1-(chloromethyl)-2,3,4-trioctadecylbenzene.
What is the SMILES notation for azane;1-(chloromethyl)-2,3,4-trioctadecylbenzene?
The canonical SMILES for azane;1-(chloromethyl)-2,3,4-trioctadecylbenzene is CCCCCCCCCCCCCCCCCCc1ccc(CCl)c(CCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCC.N.
What is the InChIKey of azane;1-(chloromethyl)-2,3,4-trioctadecylbenzene?
The InChIKey is ICNBOLHCHNJNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H115Cl.H3N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-55-56-59(57-62)61(54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)60(58)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;/h55-56H,4-54,57H2,1-3H3;1H3.
What are the key properties of azane;1-(chloromethyl)-2,3,4-trioctadecylbenzene?
azane;1-(chloromethyl)-2,3,4-trioctadecylbenzene has a molecular weight of 901.07 g/mol, XLogP of 23.00, 52 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-(chloromethyl)-2,3,4-trioctadecylbenzene is sourced from PubChem (CID 87573745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).