acetic acid;N-[2-[bis[2-(octadecanoylamino)ethyl]carbamoyl-[2-(octadecanoylamino)ethyl]amino]ethyl]octadecanamide

C89H176N6O13 — CID 154734795

IUPACacetic acid;N-[2-[bis[2-(octadecanoylamino)ethyl]carbamoyl-[2-(octadecanoylamino)ethyl]amino]ethyl]octadecanamide
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)N(CCNC(=O)CCCCCCCCCCCCCCCCC)CCNC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C81H160N6O5.4C2H4O2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-77(88)82-69-73-86(74-70-83-78(89)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81(92)87(75-71-84-79(90)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)76-72-85-80(91)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;4*1-2(3)4/h5-76H2,1-4H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91);4*1H3,(H,3,4)
InChIKeyORJSAYLDUWJMJG-UHFFFAOYSA-N
MW1538.42 g/mol
LogP23.58
Rot. Bonds76

About acetic acid;N-[2-[bis[2-(octadecanoylamino)ethyl]carbamoyl-[2-(octadecanoylamino)ethyl]amino]ethyl]octadecanamide

acetic acid;N-[2-[bis[2-(octadecanoylamino)ethyl]carbamoyl-[2-(octadecanoylamino)ethyl]amino]ethyl]octadecanamide (PubChem CID 154734795) has the molecular formula C89H176N6O13 and a molecular weight of 1538.42 g/mol. Its IUPAC name is acetic acid;N-[2-[bis[2-(octadecanoylamino)ethyl]carbamoyl-[2-(octadecanoylamino)ethyl]amino]ethyl]octadecanamide.

Molecular Properties

Compound Nameacetic acid;N-[2-[bis[2-(octadecanoylamino)ethyl]carbamoyl-[2-(octadecanoylamino)ethyl]amino]ethyl]octadecanamide
PubChem CID154734795
Molecular FormulaC89H176N6O13
Molecular Weight1538.42 g/mol
Exact Mass1537.33
IUPAC Nameacetic acid;N-[2-[bis[2-(octadecanoylamino)ethyl]carbamoyl-[2-(octadecanoylamino)ethyl]amino]ethyl]octadecanamide
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)N(CCNC(=O)CCCCCCCCCCCCCCCCC)CCNC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C81H160N6O5.4C2H4O2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-77(88)82-69-73-86(74-70-83-78(89)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81(92)87(75-71-84-79(90)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)76-72-85-80(91)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;4*1-2(3)4/h5-76H2,1-4H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91);4*1H3,(H,3,4)
InChIKeyORJSAYLDUWJMJG-UHFFFAOYSA-N
XLogP23.58
TPSA289.15 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds76
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001538.42
LogP ≤ 523.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[octanoyl-[2-(octanoylamino)ethyl]amino]ethyl]octanamide
CID 90402751
acetic acid;N-octylhexacosanamide
CID 175173130
acetic acid;N-(2-aminoethyl)octanamide
CID 161257212
N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide
CID 3020501
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
N-[2-(dipropylamino)ethyl]hexadecanamide
CID 19068804
N-[2-(dibutylamino)ethyl]dodecanamide
CID 23372327
N-[2-[2-aminoethyl(dodecanoyl)amino]ethyl]dodecanamide
CID 13255836
N-[2-[2-aminoethyl(decanoyl)amino]ethyl]hexadecanamide
CID 102064097
N-[2-[2-(heptanoylamino)ethyl-[2-(propanoylamino)ethyl]amino]ethyl]heptanamide
CID 90956908
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[2-[bis[2-(octadecanoylamino)ethyl]carbamoyl-[2-(octadecanoylamino)ethyl]amino]ethyl]octadecanamide?
The IUPAC name of acetic acid;N-[2-[bis[2-(octadecanoylamino)ethyl]carbamoyl-[2-(octadecanoylamino)ethyl]amino]ethyl]octadecanamide (CID 154734795) is acetic acid;N-[2-[bis[2-(octadecanoylamino)ethyl]carbamoyl-[2-(octadecanoylamino)ethyl]amino]ethyl]octadecanamide.
What is the SMILES notation for acetic acid;N-[2-[bis[2-(octadecanoylamino)ethyl]carbamoyl-[2-(octadecanoylamino)ethyl]amino]ethyl]octadecanamide?
The canonical SMILES for acetic acid;N-[2-[bis[2-(octadecanoylamino)ethyl]carbamoyl-[2-(octadecanoylamino)ethyl]amino]ethyl]octadecanamide is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)N(CCNC(=O)CCCCCCCCCCCCCCCCC)CCNC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of acetic acid;N-[2-[bis[2-(octadecanoylamino)ethyl]carbamoyl-[2-(octadecanoylamino)ethyl]amino]ethyl]octadecanamide?
The InChIKey is ORJSAYLDUWJMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H160N6O5.4C2H4O2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-77(88)82-69-73-86(74-70-83-78(89)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81(92)87(75-71-84-79(90)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)76-72-85-80(91)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;4*1-2(3)4/h5-76H2,1-4H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91);4*1H3,(H,3,4).
What are the key properties of acetic acid;N-[2-[bis[2-(octadecanoylamino)ethyl]carbamoyl-[2-(octadecanoylamino)ethyl]amino]ethyl]octadecanamide?
acetic acid;N-[2-[bis[2-(octadecanoylamino)ethyl]carbamoyl-[2-(octadecanoylamino)ethyl]amino]ethyl]octadecanamide has a molecular weight of 1538.42 g/mol, XLogP of 23.58, 76 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[2-[bis[2-(octadecanoylamino)ethyl]carbamoyl-[2-(octadecanoylamino)ethyl]amino]ethyl]octadecanamide is sourced from PubChem (CID 154734795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).