[2-[(3S)-1-[3-[(3S,5R)-5-[(8-heptadecan-9-yloxy-8-oxooctoxy)-oxoazaniumyl]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-3-yl]oxy-3-oxopropyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-trimethylazanium

C58H110N4O10+2 — CID 171562677

IUPAC[2-[(3S)-1-[3-[(3S,5R)-5-[(8-heptadecan-9-yloxy-8-oxooctoxy)-oxoazaniumyl]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-3-yl]oxy-3-oxopropyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-trimethylazanium
SMILESCCCCCCCCCCCOC(=O)CCCCCN1C[C@@H](OC(=O)CCN2CC[C@H](OC(=O)C[N+](C)(C)C)C2)C[C@H]1[N+](=O)OCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C58H110N4O10/c1-7-10-13-16-19-20-21-26-34-45-68-55(63)38-32-28-33-42-60-49-53(72-57(65)41-44-59-43-40-52(48-59)71-58(66)50-62(4,5)6)47-54(60)61(67)69-46-35-27-22-25-31-39-56(64)70-51(36-29-23-17-14-11-8-2)37-30-24-18-15-12-9-3/h51-54H,7-50H2,1-6H3/q+2/t52-,53-,54+/m0/s1
InChIKeyZTIUUDCEYDQYAW-FWDYBBSASA-N
MW1023.54 g/mol
LogP12.74
Rot. Bonds48

About [2-[(3S)-1-[3-[(3S,5R)-5-[(8-heptadecan-9-yloxy-8-oxooctoxy)-oxoazaniumyl]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-3-yl]oxy-3-oxopropyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-trimethylazanium

[2-[(3S)-1-[3-[(3S,5R)-5-[(8-heptadecan-9-yloxy-8-oxooctoxy)-oxoazaniumyl]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-3-yl]oxy-3-oxopropyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-trimethylazanium (PubChem CID 171562677) has the molecular formula C58H110N4O10+2 and a molecular weight of 1023.54 g/mol. Its IUPAC name is [2-[(3S)-1-[3-[(3S,5R)-5-[(8-heptadecan-9-yloxy-8-oxooctoxy)-oxoazaniumyl]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-3-yl]oxy-3-oxopropyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[(3S)-1-[3-[(3S,5R)-5-[(8-heptadecan-9-yloxy-8-oxooctoxy)-oxoazaniumyl]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-3-yl]oxy-3-oxopropyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-trimethylazanium
PubChem CID171562677
Molecular FormulaC58H110N4O10+2
Molecular Weight1023.54 g/mol
Exact Mass1022.82
IUPAC Name[2-[(3S)-1-[3-[(3S,5R)-5-[(8-heptadecan-9-yloxy-8-oxooctoxy)-oxoazaniumyl]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-3-yl]oxy-3-oxopropyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-trimethylazanium
SMILESCCCCCCCCCCCOC(=O)CCCCCN1C[C@@H](OC(=O)CCN2CC[C@H](OC(=O)C[N+](C)(C)C)C2)C[C@H]1[N+](=O)OCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C58H110N4O10/c1-7-10-13-16-19-20-21-26-34-45-68-55(63)38-32-28-33-42-60-49-53(72-57(65)41-44-59-43-40-52(48-59)71-58(66)50-62(4,5)6)47-54(60)61(67)69-46-35-27-22-25-31-39-56(64)70-51(36-29-23-17-14-11-8-2)37-30-24-18-15-12-9-3/h51-54H,7-50H2,1-6H3/q+2/t52-,53-,54+/m0/s1
InChIKeyZTIUUDCEYDQYAW-FWDYBBSASA-N
XLogP12.74
TPSA140.99 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.54
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 7-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]heptanoate
CID 171562674
heptadecan-9-yl 8-[[(4S)-4-[4-(4-methylpiperazin-1-yl)butanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate
CID 170285211
pentadecan-7-yl 6-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]hexanoate
CID 171562654
(5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203552
heptadecan-9-yl 6-[1-(2-hydroxyethyl)-3-(5-nonoxy-5-oxopentyl)piperidin-4-yl]hexanoate
CID 167523577
heptadecan-9-yl 8-[[4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate
CID 174140445
(8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203700
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
CID 171604162
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 175933576

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-1-[3-[(3S,5R)-5-[(8-heptadecan-9-yloxy-8-oxooctoxy)-oxoazaniumyl]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-3-yl]oxy-3-oxopropyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-[(3S)-1-[3-[(3S,5R)-5-[(8-heptadecan-9-yloxy-8-oxooctoxy)-oxoazaniumyl]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-3-yl]oxy-3-oxopropyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-trimethylazanium (CID 171562677) is [2-[(3S)-1-[3-[(3S,5R)-5-[(8-heptadecan-9-yloxy-8-oxooctoxy)-oxoazaniumyl]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-3-yl]oxy-3-oxopropyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-[(3S)-1-[3-[(3S,5R)-5-[(8-heptadecan-9-yloxy-8-oxooctoxy)-oxoazaniumyl]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-3-yl]oxy-3-oxopropyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-[(3S)-1-[3-[(3S,5R)-5-[(8-heptadecan-9-yloxy-8-oxooctoxy)-oxoazaniumyl]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-3-yl]oxy-3-oxopropyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-trimethylazanium is CCCCCCCCCCCOC(=O)CCCCCN1C[C@@H](OC(=O)CCN2CC[C@H](OC(=O)C[N+](C)(C)C)C2)C[C@H]1[N+](=O)OCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of [2-[(3S)-1-[3-[(3S,5R)-5-[(8-heptadecan-9-yloxy-8-oxooctoxy)-oxoazaniumyl]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-3-yl]oxy-3-oxopropyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-trimethylazanium?
The InChIKey is ZTIUUDCEYDQYAW-FWDYBBSASA-N. The full InChI is InChI=1S/C58H110N4O10/c1-7-10-13-16-19-20-21-26-34-45-68-55(63)38-32-28-33-42-60-49-53(72-57(65)41-44-59-43-40-52(48-59)71-58(66)50-62(4,5)6)47-54(60)61(67)69-46-35-27-22-25-31-39-56(64)70-51(36-29-23-17-14-11-8-2)37-30-24-18-15-12-9-3/h51-54H,7-50H2,1-6H3/q+2/t52-,53-,54+/m0/s1.
What are the key properties of [2-[(3S)-1-[3-[(3S,5R)-5-[(8-heptadecan-9-yloxy-8-oxooctoxy)-oxoazaniumyl]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-3-yl]oxy-3-oxopropyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-trimethylazanium?
[2-[(3S)-1-[3-[(3S,5R)-5-[(8-heptadecan-9-yloxy-8-oxooctoxy)-oxoazaniumyl]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-3-yl]oxy-3-oxopropyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-trimethylazanium has a molecular weight of 1023.54 g/mol, XLogP of 12.74, 48 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-1-[3-[(3S,5R)-5-[(8-heptadecan-9-yloxy-8-oxooctoxy)-oxoazaniumyl]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-3-yl]oxy-3-oxopropyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 171562677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).