15-hexadecyl-1,4,7,10,13-pentazacyclohexadecane

C27H59N5 — CID 14178837

IUPAC15-hexadecyl-1,4,7,10,13-pentazacyclohexadecane
SMILESCCCCCCCCCCCCCCCCC1CNCCNCCNCCNCCNC1
InChIInChI=1S/C27H59N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-25-31-23-21-29-19-17-28-18-20-30-22-24-32-26-27/h27-32H,2-26H2,1H3
InChIKeySOEWJWGPEWGVMZ-UHFFFAOYSA-N
MW453.80 g/mol
LogP4.44
Rot. Bonds15

About 15-hexadecyl-1,4,7,10,13-pentazacyclohexadecane

15-hexadecyl-1,4,7,10,13-pentazacyclohexadecane (PubChem CID 14178837) has the molecular formula C27H59N5 and a molecular weight of 453.80 g/mol. Its IUPAC name is 15-hexadecyl-1,4,7,10,13-pentazacyclohexadecane.

Molecular Properties

Compound Name15-hexadecyl-1,4,7,10,13-pentazacyclohexadecane
PubChem CID14178837
Molecular FormulaC27H59N5
Molecular Weight453.80 g/mol
Exact Mass453.48
IUPAC Name15-hexadecyl-1,4,7,10,13-pentazacyclohexadecane
SMILESCCCCCCCCCCCCCCCCC1CNCCNCCNCCNCCNC1
InChIInChI=1S/C27H59N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-25-31-23-21-29-19-17-28-18-20-30-22-24-32-26-27/h27-32H,2-26H2,1H3
InChIKeySOEWJWGPEWGVMZ-UHFFFAOYSA-N
XLogP4.44
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.80
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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3-butylazetidine
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2-octadecylpiperazine
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1,4-dihexylcyclohexane
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octadecane;pentadecylcyclopropane
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CID 123560684

Frequently Asked Questions

What is the IUPAC name of 15-hexadecyl-1,4,7,10,13-pentazacyclohexadecane?
The IUPAC name of 15-hexadecyl-1,4,7,10,13-pentazacyclohexadecane (CID 14178837) is 15-hexadecyl-1,4,7,10,13-pentazacyclohexadecane.
What is the SMILES notation for 15-hexadecyl-1,4,7,10,13-pentazacyclohexadecane?
The canonical SMILES for 15-hexadecyl-1,4,7,10,13-pentazacyclohexadecane is CCCCCCCCCCCCCCCCC1CNCCNCCNCCNCCNC1.
What is the InChIKey of 15-hexadecyl-1,4,7,10,13-pentazacyclohexadecane?
The InChIKey is SOEWJWGPEWGVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H59N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-25-31-23-21-29-19-17-28-18-20-30-22-24-32-26-27/h27-32H,2-26H2,1H3.
What are the key properties of 15-hexadecyl-1,4,7,10,13-pentazacyclohexadecane?
15-hexadecyl-1,4,7,10,13-pentazacyclohexadecane has a molecular weight of 453.80 g/mol, XLogP of 4.44, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-hexadecyl-1,4,7,10,13-pentazacyclohexadecane is sourced from PubChem (CID 14178837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).