1,3,5-tri(hexacosyl)-1,3,5-triazinane

C81H165N3 — CID 175381685

IUPAC1,3,5-tri(hexacosyl)-1,3,5-triazinane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCN1CN(CCCCCCCCCCCCCCCCCCCCCCCCCC)CN(CCCCCCCCCCCCCCCCCCCCCCCCCC)C1
InChIInChI=1S/C81H165N3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70-73-76-82-79-83(77-74-71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)81-84(80-82)78-75-72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-81H2,1-3H3
InChIKeyKWXFLZHXMPRTSO-UHFFFAOYSA-N
MW1181.23 g/mol
LogP28.93
Rot. Bonds75

About 1,3,5-tri(hexacosyl)-1,3,5-triazinane

1,3,5-tri(hexacosyl)-1,3,5-triazinane (PubChem CID 175381685) has the molecular formula C81H165N3 and a molecular weight of 1181.23 g/mol. Its IUPAC name is 1,3,5-tri(hexacosyl)-1,3,5-triazinane.

Molecular Properties

Compound Name1,3,5-tri(hexacosyl)-1,3,5-triazinane
PubChem CID175381685
Molecular FormulaC81H165N3
Molecular Weight1181.23 g/mol
Exact Mass1180.30
IUPAC Name1,3,5-tri(hexacosyl)-1,3,5-triazinane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCN1CN(CCCCCCCCCCCCCCCCCCCCCCCCCC)CN(CCCCCCCCCCCCCCCCCCCCCCCCCC)C1
InChIInChI=1S/C81H165N3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70-73-76-82-79-83(77-74-71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)81-84(80-82)78-75-72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-81H2,1-3H3
InChIKeyKWXFLZHXMPRTSO-UHFFFAOYSA-N
XLogP28.93
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds75
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001181.23
LogP ≤ 528.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-heptylazetidine
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1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane
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1-decylpiperidine
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1-octylazonane
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1-dodecylazepane
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1-ethyl-4-undecylpiperazine
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1-ethyl-4-heptylpiperazine
CID 21399221
1-methyl-3-octadecylimidazolidine;hydrobromide
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CID 156727490

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tri(hexacosyl)-1,3,5-triazinane?
The IUPAC name of 1,3,5-tri(hexacosyl)-1,3,5-triazinane (CID 175381685) is 1,3,5-tri(hexacosyl)-1,3,5-triazinane.
What is the SMILES notation for 1,3,5-tri(hexacosyl)-1,3,5-triazinane?
The canonical SMILES for 1,3,5-tri(hexacosyl)-1,3,5-triazinane is CCCCCCCCCCCCCCCCCCCCCCCCCCN1CN(CCCCCCCCCCCCCCCCCCCCCCCCCC)CN(CCCCCCCCCCCCCCCCCCCCCCCCCC)C1.
What is the InChIKey of 1,3,5-tri(hexacosyl)-1,3,5-triazinane?
The InChIKey is KWXFLZHXMPRTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H165N3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70-73-76-82-79-83(77-74-71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)81-84(80-82)78-75-72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-81H2,1-3H3.
What are the key properties of 1,3,5-tri(hexacosyl)-1,3,5-triazinane?
1,3,5-tri(hexacosyl)-1,3,5-triazinane has a molecular weight of 1181.23 g/mol, XLogP of 28.93, 75 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tri(hexacosyl)-1,3,5-triazinane is sourced from PubChem (CID 175381685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).