dodecanal;7-[4-(7-methoxyheptoxy)-2,3-bis(3-morpholin-4-ylpropylcarbamoyloxy)butoxy]heptyl dodecanoate

C59H114N4O12 — CID 176951985

IUPACdodecanal;7-[4-(7-methoxyheptoxy)-2,3-bis(3-morpholin-4-ylpropylcarbamoyloxy)butoxy]heptyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCCCCCOCC(OC(=O)NCCCN1CCOCC1)C(COCCCCCCCOC)OC(=O)NCCCN1CCOCC1.CCCCCCCCCCCC=O
InChIInChI=1S/C47H90N4O11.C12H24O/c1-3-4-5-6-7-8-9-12-17-24-45(52)60-36-21-16-11-15-20-35-59-42-44(62-47(54)49-26-23-28-51-31-39-57-40-32-51)43(41-58-34-19-14-10-13-18-33-55-2)61-46(53)48-25-22-27-50-29-37-56-38-30-50;1-2-3-4-5-6-7-8-9-10-11-12-13/h43-44H,3-42H2,1-2H3,(H,48,53)(H,49,54);12H,2-11H2,1H3
InChIKeyQOZYUXUVFAKAGV-UHFFFAOYSA-N
MW1071.58 g/mol
LogP11.77
Rot. Bonds51

About dodecanal;7-[4-(7-methoxyheptoxy)-2,3-bis(3-morpholin-4-ylpropylcarbamoyloxy)butoxy]heptyl dodecanoate

dodecanal;7-[4-(7-methoxyheptoxy)-2,3-bis(3-morpholin-4-ylpropylcarbamoyloxy)butoxy]heptyl dodecanoate (PubChem CID 176951985) has the molecular formula C59H114N4O12 and a molecular weight of 1071.58 g/mol. Its IUPAC name is dodecanal;7-[4-(7-methoxyheptoxy)-2,3-bis(3-morpholin-4-ylpropylcarbamoyloxy)butoxy]heptyl dodecanoate.

Molecular Properties

Compound Namedodecanal;7-[4-(7-methoxyheptoxy)-2,3-bis(3-morpholin-4-ylpropylcarbamoyloxy)butoxy]heptyl dodecanoate
PubChem CID176951985
Molecular FormulaC59H114N4O12
Molecular Weight1071.58 g/mol
Exact Mass1070.84
IUPAC Namedodecanal;7-[4-(7-methoxyheptoxy)-2,3-bis(3-morpholin-4-ylpropylcarbamoyloxy)butoxy]heptyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCCCCCOCC(OC(=O)NCCCN1CCOCC1)C(COCCCCCCCOC)OC(=O)NCCCN1CCOCC1.CCCCCCCCCCCC=O
InChIInChI=1S/C47H90N4O11.C12H24O/c1-3-4-5-6-7-8-9-12-17-24-45(52)60-36-21-16-11-15-20-35-59-42-44(62-47(54)49-26-23-28-51-31-39-57-40-32-51)43(41-58-34-19-14-10-13-18-33-55-2)61-46(53)48-25-22-27-50-29-37-56-38-30-50;1-2-3-4-5-6-7-8-9-10-11-12-13/h43-44H,3-42H2,1-2H3,(H,48,53)(H,49,54);12H,2-11H2,1H3
InChIKeyQOZYUXUVFAKAGV-UHFFFAOYSA-N
XLogP11.77
TPSA172.66 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds51
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.58
LogP ≤ 511.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate
CID 144641511
hexadecyl N-(3-morpholin-4-ylpropyl)carbamate
CID 18968646
[2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 54379802
2-morpholin-4-ylethyl octanoate
CID 23118480
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
N-(3-morpholin-4-ylpropyl)octadecanamide;phosphoric acid
CID 172692510
heptadecan-9-yl 2-[(3-docosoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate
CID 171634513
heptadecan-9-yl 2-[(3-hexoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate
CID 171634332
2-O-(5-methoxypentyl) 1-O,3-O-bis(5-octanoyloxypentyl) 2-(3-piperazin-1-ylpropanoyloxy)propane-1,2,3-tricarboxylate;octanal
CID 176560983
6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate
CID 144641419
[3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate
CID 54293768
(1-octadecanoylpiperidin-2-yl)methyl N-(3-morpholin-4-ylpropyl)carbamate
CID 139843228

Frequently Asked Questions

What is the IUPAC name of dodecanal;7-[4-(7-methoxyheptoxy)-2,3-bis(3-morpholin-4-ylpropylcarbamoyloxy)butoxy]heptyl dodecanoate?
The IUPAC name of dodecanal;7-[4-(7-methoxyheptoxy)-2,3-bis(3-morpholin-4-ylpropylcarbamoyloxy)butoxy]heptyl dodecanoate (CID 176951985) is dodecanal;7-[4-(7-methoxyheptoxy)-2,3-bis(3-morpholin-4-ylpropylcarbamoyloxy)butoxy]heptyl dodecanoate.
What is the SMILES notation for dodecanal;7-[4-(7-methoxyheptoxy)-2,3-bis(3-morpholin-4-ylpropylcarbamoyloxy)butoxy]heptyl dodecanoate?
The canonical SMILES for dodecanal;7-[4-(7-methoxyheptoxy)-2,3-bis(3-morpholin-4-ylpropylcarbamoyloxy)butoxy]heptyl dodecanoate is CCCCCCCCCCCC(=O)OCCCCCCCOCC(OC(=O)NCCCN1CCOCC1)C(COCCCCCCCOC)OC(=O)NCCCN1CCOCC1.CCCCCCCCCCCC=O.
What is the InChIKey of dodecanal;7-[4-(7-methoxyheptoxy)-2,3-bis(3-morpholin-4-ylpropylcarbamoyloxy)butoxy]heptyl dodecanoate?
The InChIKey is QOZYUXUVFAKAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H90N4O11.C12H24O/c1-3-4-5-6-7-8-9-12-17-24-45(52)60-36-21-16-11-15-20-35-59-42-44(62-47(54)49-26-23-28-51-31-39-57-40-32-51)43(41-58-34-19-14-10-13-18-33-55-2)61-46(53)48-25-22-27-50-29-37-56-38-30-50;1-2-3-4-5-6-7-8-9-10-11-12-13/h43-44H,3-42H2,1-2H3,(H,48,53)(H,49,54);12H,2-11H2,1H3.
What are the key properties of dodecanal;7-[4-(7-methoxyheptoxy)-2,3-bis(3-morpholin-4-ylpropylcarbamoyloxy)butoxy]heptyl dodecanoate?
dodecanal;7-[4-(7-methoxyheptoxy)-2,3-bis(3-morpholin-4-ylpropylcarbamoyloxy)butoxy]heptyl dodecanoate has a molecular weight of 1071.58 g/mol, XLogP of 11.77, 51 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanal;7-[4-(7-methoxyheptoxy)-2,3-bis(3-morpholin-4-ylpropylcarbamoyloxy)butoxy]heptyl dodecanoate is sourced from PubChem (CID 176951985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).