4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine

C61H124N2 — CID 88890385

IUPAC4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine
SMILESC=C(CCCN(C)C)NCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCC(CCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C61H124N2/c1-7-10-13-16-19-22-23-24-25-26-27-28-30-33-38-44-54-61(56-47-41-48-57-62-59(4)50-49-58-63(5)6)55-46-40-35-34-39-45-53-60(51-42-36-31-21-18-15-12-9-3)52-43-37-32-29-20-17-14-11-8-2/h60-62H,4,7-58H2,1-3,5-6H3
InChIKeyBKGGENHOFSOYID-UHFFFAOYSA-N
MW885.68 g/mol
LogP21.45
Rot. Bonds56

About 4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine

4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine (PubChem CID 88890385) has the molecular formula C61H124N2 and a molecular weight of 885.68 g/mol. Its IUPAC name is 4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine.

Molecular Properties

Compound Name4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine
PubChem CID88890385
Molecular FormulaC61H124N2
Molecular Weight885.68 g/mol
Exact Mass884.98
IUPAC Name4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine
SMILESC=C(CCCN(C)C)NCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCC(CCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C61H124N2/c1-7-10-13-16-19-22-23-24-25-26-27-28-30-33-38-44-54-61(56-47-41-48-57-62-59(4)50-49-58-63(5)6)55-46-40-35-34-39-45-53-60(51-42-36-31-21-18-15-12-9-3)52-43-37-32-29-20-17-14-11-8-2/h60-62H,4,7-58H2,1-3,5-6H3
InChIKeyBKGGENHOFSOYID-UHFFFAOYSA-N
XLogP21.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds56
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.68
LogP ≤ 521.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine?
The IUPAC name of 4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine (CID 88890385) is 4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine.
What is the SMILES notation for 4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine?
The canonical SMILES for 4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine is C=C(CCCN(C)C)NCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCC(CCCCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of 4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine?
The InChIKey is BKGGENHOFSOYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H124N2/c1-7-10-13-16-19-22-23-24-25-26-27-28-30-33-38-44-54-61(56-47-41-48-57-62-59(4)50-49-58-63(5)6)55-46-40-35-34-39-45-53-60(51-42-36-31-21-18-15-12-9-3)52-43-37-32-29-20-17-14-11-8-2/h60-62H,4,7-58H2,1-3,5-6H3.
What are the key properties of 4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine?
4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine has a molecular weight of 885.68 g/mol, XLogP of 21.45, 56 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine is sourced from PubChem (CID 88890385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).