5-(hexadecanoylamino)-2-[4-(hexadecanoylamino)butyl-dimethylazaniumyl]-2-[3-(hexadecanoylamino)propyl]pentanoate

C62H122N4O5 — CID 21252726

IUPAC5-(hexadecanoylamino)-2-[4-(hexadecanoylamino)butyl-dimethylazaniumyl]-2-[3-(hexadecanoylamino)propyl]pentanoate
SMILESCCCCCCCCCCCCCCCC(=O)NCCCC[N+](C)(C)C(CCCNC(=O)CCCCCCCCCCCCCCC)(CCCNC(=O)CCCCCCCCCCCCCCC)C(=O)[O-]
InChIInChI=1S/C62H122N4O5/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-49-58(67)63-54-45-46-57-66(4,5)62(61(70)71,52-47-55-64-59(68)50-43-40-37-34-31-28-25-22-19-16-13-10-7-2)53-48-56-65-60(69)51-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h6-57H2,1-5H3,(H3-,63,64,65,67,68,69,70,71)
InChIKeyRRTKTFRPUJBKLE-UHFFFAOYSA-N
MW1003.68 g/mol
LogP15.68
Rot. Bonds57

About 5-(hexadecanoylamino)-2-[4-(hexadecanoylamino)butyl-dimethylazaniumyl]-2-[3-(hexadecanoylamino)propyl]pentanoate

5-(hexadecanoylamino)-2-[4-(hexadecanoylamino)butyl-dimethylazaniumyl]-2-[3-(hexadecanoylamino)propyl]pentanoate (PubChem CID 21252726) has the molecular formula C62H122N4O5 and a molecular weight of 1003.68 g/mol. Its IUPAC name is 5-(hexadecanoylamino)-2-[4-(hexadecanoylamino)butyl-dimethylazaniumyl]-2-[3-(hexadecanoylamino)propyl]pentanoate.

Molecular Properties

Compound Name5-(hexadecanoylamino)-2-[4-(hexadecanoylamino)butyl-dimethylazaniumyl]-2-[3-(hexadecanoylamino)propyl]pentanoate
PubChem CID21252726
Molecular FormulaC62H122N4O5
Molecular Weight1003.68 g/mol
Exact Mass1002.94
IUPAC Name5-(hexadecanoylamino)-2-[4-(hexadecanoylamino)butyl-dimethylazaniumyl]-2-[3-(hexadecanoylamino)propyl]pentanoate
SMILESCCCCCCCCCCCCCCCC(=O)NCCCC[N+](C)(C)C(CCCNC(=O)CCCCCCCCCCCCCCC)(CCCNC(=O)CCCCCCCCCCCCCCC)C(=O)[O-]
InChIInChI=1S/C62H122N4O5/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-49-58(67)63-54-45-46-57-66(4,5)62(61(70)71,52-47-55-64-59(68)50-43-40-37-34-31-28-25-22-19-16-13-10-7-2)53-48-56-65-60(69)51-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h6-57H2,1-5H3,(H3-,63,64,65,67,68,69,70,71)
InChIKeyRRTKTFRPUJBKLE-UHFFFAOYSA-N
XLogP15.68
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds57
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.68
LogP ≤ 515.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-(hexadecanoylamino)-2-[4-(hexadecanoylamino)butyl-dimethylazaniumyl]-2-[3-(hexadecanoylamino)propyl]pentanoate with MolForge

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Related Compounds

dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
N-[7-(dodecanoylamino)heptyl]dodecanamide
CID 4580774
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-nonyltridecanamide
CID 154228217
N-pentylicosanamide
CID 139961886

Frequently Asked Questions

What is the IUPAC name of 5-(hexadecanoylamino)-2-[4-(hexadecanoylamino)butyl-dimethylazaniumyl]-2-[3-(hexadecanoylamino)propyl]pentanoate?
The IUPAC name of 5-(hexadecanoylamino)-2-[4-(hexadecanoylamino)butyl-dimethylazaniumyl]-2-[3-(hexadecanoylamino)propyl]pentanoate (CID 21252726) is 5-(hexadecanoylamino)-2-[4-(hexadecanoylamino)butyl-dimethylazaniumyl]-2-[3-(hexadecanoylamino)propyl]pentanoate.
What is the SMILES notation for 5-(hexadecanoylamino)-2-[4-(hexadecanoylamino)butyl-dimethylazaniumyl]-2-[3-(hexadecanoylamino)propyl]pentanoate?
The canonical SMILES for 5-(hexadecanoylamino)-2-[4-(hexadecanoylamino)butyl-dimethylazaniumyl]-2-[3-(hexadecanoylamino)propyl]pentanoate is CCCCCCCCCCCCCCCC(=O)NCCCC[N+](C)(C)C(CCCNC(=O)CCCCCCCCCCCCCCC)(CCCNC(=O)CCCCCCCCCCCCCCC)C(=O)[O-].
What is the InChIKey of 5-(hexadecanoylamino)-2-[4-(hexadecanoylamino)butyl-dimethylazaniumyl]-2-[3-(hexadecanoylamino)propyl]pentanoate?
The InChIKey is RRTKTFRPUJBKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H122N4O5/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-49-58(67)63-54-45-46-57-66(4,5)62(61(70)71,52-47-55-64-59(68)50-43-40-37-34-31-28-25-22-19-16-13-10-7-2)53-48-56-65-60(69)51-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h6-57H2,1-5H3,(H3-,63,64,65,67,68,69,70,71).
What are the key properties of 5-(hexadecanoylamino)-2-[4-(hexadecanoylamino)butyl-dimethylazaniumyl]-2-[3-(hexadecanoylamino)propyl]pentanoate?
5-(hexadecanoylamino)-2-[4-(hexadecanoylamino)butyl-dimethylazaniumyl]-2-[3-(hexadecanoylamino)propyl]pentanoate has a molecular weight of 1003.68 g/mol, XLogP of 15.68, 57 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hexadecanoylamino)-2-[4-(hexadecanoylamino)butyl-dimethylazaniumyl]-2-[3-(hexadecanoylamino)propyl]pentanoate is sourced from PubChem (CID 21252726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).