6-[2-[10-[[(2S)-2,3-dioctadecoxypropoxy]carbonylamino]-5-oxodecoxy]ethoxy]hexyl-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-oxoazanium

C74H145N2O12+ — CID 160661083

IUPAC6-[2-[10-[[(2S)-2,3-dioctadecoxypropoxy]carbonylamino]-5-oxodecoxy]ethoxy]hexyl-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-oxoazanium
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](COC(=O)NCCCCCC(=O)CCCCOCCOCCCCCC[N+](=O)CCOCCOCCO[C@H]1OC(CC)[C@@H](C)[C@H](C)C1C)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C74H144N2O12/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37-46-56-84-65-71(85-57-47-38-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2)66-87-74(78)75-51-43-40-41-49-70(77)50-42-48-55-81-60-59-80-54-45-39-36-44-52-76(79)53-58-82-61-62-83-63-64-86-73-69(6)67(4)68(5)72(9-3)88-73/h67-69,71-73H,7-66H2,1-6H3/p+1/t67-,68-,69?,71-,72?,73-/m0/s1
InChIKeySWZDYGIWNOMSMC-AZXMPKBFSA-O
MW1254.98 g/mol
LogP19.40
Rot. Bonds71

About 6-[2-[10-[[(2S)-2,3-dioctadecoxypropoxy]carbonylamino]-5-oxodecoxy]ethoxy]hexyl-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-oxoazanium

6-[2-[10-[[(2S)-2,3-dioctadecoxypropoxy]carbonylamino]-5-oxodecoxy]ethoxy]hexyl-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-oxoazanium (PubChem CID 160661083) has the molecular formula C74H145N2O12+ and a molecular weight of 1254.98 g/mol. Its IUPAC name is 6-[2-[10-[[(2S)-2,3-dioctadecoxypropoxy]carbonylamino]-5-oxodecoxy]ethoxy]hexyl-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-oxoazanium.

Molecular Properties

Compound Name6-[2-[10-[[(2S)-2,3-dioctadecoxypropoxy]carbonylamino]-5-oxodecoxy]ethoxy]hexyl-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-oxoazanium
PubChem CID160661083
Molecular FormulaC74H145N2O12+
Molecular Weight1254.98 g/mol
Exact Mass1254.08
IUPAC Name6-[2-[10-[[(2S)-2,3-dioctadecoxypropoxy]carbonylamino]-5-oxodecoxy]ethoxy]hexyl-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-oxoazanium
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](COC(=O)NCCCCCC(=O)CCCCOCCOCCCCCC[N+](=O)CCOCCOCCO[C@H]1OC(CC)[C@@H](C)[C@H](C)C1C)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C74H144N2O12/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37-46-56-84-65-71(85-57-47-38-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2)66-87-74(78)75-51-43-40-41-49-70(77)50-42-48-55-81-60-59-80-54-45-39-36-44-52-76(79)53-58-82-61-62-83-63-64-86-73-69(6)67(4)68(5)72(9-3)88-73/h67-69,71-73H,7-66H2,1-6H3/p+1/t67-,68-,69?,71-,72?,73-/m0/s1
InChIKeySWZDYGIWNOMSMC-AZXMPKBFSA-O
XLogP19.40
TPSA149.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds71
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.98
LogP ≤ 519.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[2-[10-[[(2S)-2,3-dioctadecoxypropoxy]carbonylamino]-5-oxodecoxy]ethoxy]hexyl-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-oxoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[10-[[(2S)-2,3-dioctadecoxypropoxy]carbonylamino]-5-oxodecoxy]ethoxy]hexyl-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-oxoazanium?
The IUPAC name of 6-[2-[10-[[(2S)-2,3-dioctadecoxypropoxy]carbonylamino]-5-oxodecoxy]ethoxy]hexyl-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-oxoazanium (CID 160661083) is 6-[2-[10-[[(2S)-2,3-dioctadecoxypropoxy]carbonylamino]-5-oxodecoxy]ethoxy]hexyl-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-oxoazanium.
What is the SMILES notation for 6-[2-[10-[[(2S)-2,3-dioctadecoxypropoxy]carbonylamino]-5-oxodecoxy]ethoxy]hexyl-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-oxoazanium?
The canonical SMILES for 6-[2-[10-[[(2S)-2,3-dioctadecoxypropoxy]carbonylamino]-5-oxodecoxy]ethoxy]hexyl-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-oxoazanium is CCCCCCCCCCCCCCCCCCOC[C@@H](COC(=O)NCCCCCC(=O)CCCCOCCOCCCCCC[N+](=O)CCOCCOCCO[C@H]1OC(CC)[C@@H](C)[C@H](C)C1C)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 6-[2-[10-[[(2S)-2,3-dioctadecoxypropoxy]carbonylamino]-5-oxodecoxy]ethoxy]hexyl-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-oxoazanium?
The InChIKey is SWZDYGIWNOMSMC-AZXMPKBFSA-O. The full InChI is InChI=1S/C74H144N2O12/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37-46-56-84-65-71(85-57-47-38-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2)66-87-74(78)75-51-43-40-41-49-70(77)50-42-48-55-81-60-59-80-54-45-39-36-44-52-76(79)53-58-82-61-62-83-63-64-86-73-69(6)67(4)68(5)72(9-3)88-73/h67-69,71-73H,7-66H2,1-6H3/p+1/t67-,68-,69?,71-,72?,73-/m0/s1.
What are the key properties of 6-[2-[10-[[(2S)-2,3-dioctadecoxypropoxy]carbonylamino]-5-oxodecoxy]ethoxy]hexyl-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-oxoazanium?
6-[2-[10-[[(2S)-2,3-dioctadecoxypropoxy]carbonylamino]-5-oxodecoxy]ethoxy]hexyl-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-oxoazanium has a molecular weight of 1254.98 g/mol, XLogP of 19.40, 71 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[10-[[(2S)-2,3-dioctadecoxypropoxy]carbonylamino]-5-oxodecoxy]ethoxy]hexyl-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]-oxoazanium is sourced from PubChem (CID 160661083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).