N-[3-[8-(heptadecan-9-ylamino)non-8-enyl-(8-oxononadecyl)amino]propyl]acetamide

C50H99N3O2 — CID 145405563

IUPACN-[3-[8-(heptadecan-9-ylamino)non-8-enyl-(8-oxononadecyl)amino]propyl]acetamide
SMILESC=C(CCCCCCCN(CCCCCCCC(=O)CCCCCCCCCCC)CCCNC(C)=O)NC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C50H99N3O2/c1-6-9-12-15-18-19-20-26-33-41-50(55)42-34-27-22-29-36-45-53(46-37-43-51-48(5)54)44-35-28-21-23-30-38-47(4)52-49(39-31-24-16-13-10-7-2)40-32-25-17-14-11-8-3/h49,52H,4,6-46H2,1-3,5H3,(H,51,54)
InChIKeyWQGGPMBJMUEXTN-UHFFFAOYSA-N
MW774.36 g/mol
LogP14.96
Rot. Bonds46

About N-[3-[8-(heptadecan-9-ylamino)non-8-enyl-(8-oxononadecyl)amino]propyl]acetamide

N-[3-[8-(heptadecan-9-ylamino)non-8-enyl-(8-oxononadecyl)amino]propyl]acetamide (PubChem CID 145405563) has the molecular formula C50H99N3O2 and a molecular weight of 774.36 g/mol. Its IUPAC name is N-[3-[8-(heptadecan-9-ylamino)non-8-enyl-(8-oxononadecyl)amino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[8-(heptadecan-9-ylamino)non-8-enyl-(8-oxononadecyl)amino]propyl]acetamide
PubChem CID145405563
Molecular FormulaC50H99N3O2
Molecular Weight774.36 g/mol
Exact Mass773.77
IUPAC NameN-[3-[8-(heptadecan-9-ylamino)non-8-enyl-(8-oxononadecyl)amino]propyl]acetamide
SMILESC=C(CCCCCCCN(CCCCCCCC(=O)CCCCCCCCCCC)CCCNC(C)=O)NC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C50H99N3O2/c1-6-9-12-15-18-19-20-26-33-41-50(55)42-34-27-22-29-36-45-53(46-37-43-51-48(5)54)44-35-28-21-23-30-38-47(4)52-49(39-31-24-16-13-10-7-2)40-32-25-17-14-11-8-3/h49,52H,4,6-46H2,1-3,5H3,(H,51,54)
InChIKeyWQGGPMBJMUEXTN-UHFFFAOYSA-N
XLogP14.96
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.36
LogP ≤ 514.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[3-[8-(heptadecan-9-ylamino)non-8-enyl-(8-oxononadecyl)amino]propyl]acetamide?
The IUPAC name of N-[3-[8-(heptadecan-9-ylamino)non-8-enyl-(8-oxononadecyl)amino]propyl]acetamide (CID 145405563) is N-[3-[8-(heptadecan-9-ylamino)non-8-enyl-(8-oxononadecyl)amino]propyl]acetamide.
What is the SMILES notation for N-[3-[8-(heptadecan-9-ylamino)non-8-enyl-(8-oxononadecyl)amino]propyl]acetamide?
The canonical SMILES for N-[3-[8-(heptadecan-9-ylamino)non-8-enyl-(8-oxononadecyl)amino]propyl]acetamide is C=C(CCCCCCCN(CCCCCCCC(=O)CCCCCCCCCCC)CCCNC(C)=O)NC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of N-[3-[8-(heptadecan-9-ylamino)non-8-enyl-(8-oxononadecyl)amino]propyl]acetamide?
The InChIKey is WQGGPMBJMUEXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H99N3O2/c1-6-9-12-15-18-19-20-26-33-41-50(55)42-34-27-22-29-36-45-53(46-37-43-51-48(5)54)44-35-28-21-23-30-38-47(4)52-49(39-31-24-16-13-10-7-2)40-32-25-17-14-11-8-3/h49,52H,4,6-46H2,1-3,5H3,(H,51,54).
What are the key properties of N-[3-[8-(heptadecan-9-ylamino)non-8-enyl-(8-oxononadecyl)amino]propyl]acetamide?
N-[3-[8-(heptadecan-9-ylamino)non-8-enyl-(8-oxononadecyl)amino]propyl]acetamide has a molecular weight of 774.36 g/mol, XLogP of 14.96, 46 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-(heptadecan-9-ylamino)non-8-enyl-(8-oxononadecyl)amino]propyl]acetamide is sourced from PubChem (CID 145405563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).