[3,5-bis[4-(diethylamino)butanoyloxymethyl]-7-(4,4-dioctoxybutanoyloxymethyl)-1-adamantyl]methyl 4,4-dioctoxybutanoate

C70H130N2O12 — CID 178033221

IUPAC[3,5-bis[4-(diethylamino)butanoyloxymethyl]-7-(4,4-dioctoxybutanoyloxymethyl)-1-adamantyl]methyl 4,4-dioctoxybutanoate
SMILESCCCCCCCCOC(CCC(=O)OCC12CC3(COC(=O)CCCN(CC)CC)CC(COC(=O)CCCN(CC)CC)(C1)CC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)(C3)C2)OCCCCCCCC
InChIInChI=1S/C70H130N2O12/c1-9-17-21-25-29-33-47-77-65(78-48-34-30-26-22-18-10-2)43-41-63(75)83-59-69-52-67(57-81-61(73)39-37-45-71(13-5)14-6)51-68(53-69,58-82-62(74)40-38-46-72(15-7)16-8)55-70(54-67,56-69)60-84-64(76)42-44-66(79-49-35-31-27-23-19-11-3)80-50-36-32-28-24-20-12-4/h65-66H,9-60H2,1-8H3
InChIKeyTWUUHBREETZDQA-UHFFFAOYSA-N
MW1191.81 g/mol
LogP16.45
Rot. Bonds58

About [3,5-bis[4-(diethylamino)butanoyloxymethyl]-7-(4,4-dioctoxybutanoyloxymethyl)-1-adamantyl]methyl 4,4-dioctoxybutanoate

[3,5-bis[4-(diethylamino)butanoyloxymethyl]-7-(4,4-dioctoxybutanoyloxymethyl)-1-adamantyl]methyl 4,4-dioctoxybutanoate (PubChem CID 178033221) has the molecular formula C70H130N2O12 and a molecular weight of 1191.81 g/mol. Its IUPAC name is [3,5-bis[4-(diethylamino)butanoyloxymethyl]-7-(4,4-dioctoxybutanoyloxymethyl)-1-adamantyl]methyl 4,4-dioctoxybutanoate.

Molecular Properties

Compound Name[3,5-bis[4-(diethylamino)butanoyloxymethyl]-7-(4,4-dioctoxybutanoyloxymethyl)-1-adamantyl]methyl 4,4-dioctoxybutanoate
PubChem CID178033221
Molecular FormulaC70H130N2O12
Molecular Weight1191.81 g/mol
Exact Mass1190.96
IUPAC Name[3,5-bis[4-(diethylamino)butanoyloxymethyl]-7-(4,4-dioctoxybutanoyloxymethyl)-1-adamantyl]methyl 4,4-dioctoxybutanoate
SMILESCCCCCCCCOC(CCC(=O)OCC12CC3(COC(=O)CCCN(CC)CC)CC(COC(=O)CCCN(CC)CC)(C1)CC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)(C3)C2)OCCCCCCCC
InChIInChI=1S/C70H130N2O12/c1-9-17-21-25-29-33-47-77-65(78-48-34-30-26-22-18-10-2)43-41-63(75)83-59-69-52-67(57-81-61(73)39-37-45-71(13-5)14-6)51-68(53-69,58-82-62(74)40-38-46-72(15-7)16-8)55-70(54-67,56-69)60-84-64(76)42-44-66(79-49-35-31-27-23-19-11-3)80-50-36-32-28-24-20-12-4/h65-66H,9-60H2,1-8H3
InChIKeyTWUUHBREETZDQA-UHFFFAOYSA-N
XLogP16.45
TPSA148.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds58
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.81
LogP ≤ 516.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[7-[4-(diethylamino)butanoyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)-3,7-dimethyl-1-phosphabicyclo[3.3.1]nonan-3-yl]methyl 4,4-dioctoxybutanoate
CID 178033251
3-[3-[3-[4-(diethylamino)butanoyloxy]propyl]-5-[3-(4,4-dioctoxybutanoyloxy)propyl]-1-adamantyl]propyl (Z)-hexadec-9-enoate
CID 177137816
[1,8-bis(4-butyloctanoyloxymethyl)-6-[4-(diethylamino)butanoyloxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 4-butyloctanoate
CID 177137760
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate
CID 167133535
[6-[4-(diethylamino)butanoyloxymethyl]-1-(3-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate
CID 177137636
1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate
CID 155246021
4-[2-aminoethyl-[4-(4,4-dioctoxybutoxymethoxy)butyl]amino]butyl 4,4-dioctoxybutanoate
CID 177227185
3-methylbutyl 4,4-di(nonoxy)butanoate
CID 170937742
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 176846718

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[4-(diethylamino)butanoyloxymethyl]-7-(4,4-dioctoxybutanoyloxymethyl)-1-adamantyl]methyl 4,4-dioctoxybutanoate?
The IUPAC name of [3,5-bis[4-(diethylamino)butanoyloxymethyl]-7-(4,4-dioctoxybutanoyloxymethyl)-1-adamantyl]methyl 4,4-dioctoxybutanoate (CID 178033221) is [3,5-bis[4-(diethylamino)butanoyloxymethyl]-7-(4,4-dioctoxybutanoyloxymethyl)-1-adamantyl]methyl 4,4-dioctoxybutanoate.
What is the SMILES notation for [3,5-bis[4-(diethylamino)butanoyloxymethyl]-7-(4,4-dioctoxybutanoyloxymethyl)-1-adamantyl]methyl 4,4-dioctoxybutanoate?
The canonical SMILES for [3,5-bis[4-(diethylamino)butanoyloxymethyl]-7-(4,4-dioctoxybutanoyloxymethyl)-1-adamantyl]methyl 4,4-dioctoxybutanoate is CCCCCCCCOC(CCC(=O)OCC12CC3(COC(=O)CCCN(CC)CC)CC(COC(=O)CCCN(CC)CC)(C1)CC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)(C3)C2)OCCCCCCCC.
What is the InChIKey of [3,5-bis[4-(diethylamino)butanoyloxymethyl]-7-(4,4-dioctoxybutanoyloxymethyl)-1-adamantyl]methyl 4,4-dioctoxybutanoate?
The InChIKey is TWUUHBREETZDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H130N2O12/c1-9-17-21-25-29-33-47-77-65(78-48-34-30-26-22-18-10-2)43-41-63(75)83-59-69-52-67(57-81-61(73)39-37-45-71(13-5)14-6)51-68(53-69,58-82-62(74)40-38-46-72(15-7)16-8)55-70(54-67,56-69)60-84-64(76)42-44-66(79-49-35-31-27-23-19-11-3)80-50-36-32-28-24-20-12-4/h65-66H,9-60H2,1-8H3.
What are the key properties of [3,5-bis[4-(diethylamino)butanoyloxymethyl]-7-(4,4-dioctoxybutanoyloxymethyl)-1-adamantyl]methyl 4,4-dioctoxybutanoate?
[3,5-bis[4-(diethylamino)butanoyloxymethyl]-7-(4,4-dioctoxybutanoyloxymethyl)-1-adamantyl]methyl 4,4-dioctoxybutanoate has a molecular weight of 1191.81 g/mol, XLogP of 16.45, 58 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[4-(diethylamino)butanoyloxymethyl]-7-(4,4-dioctoxybutanoyloxymethyl)-1-adamantyl]methyl 4,4-dioctoxybutanoate is sourced from PubChem (CID 178033221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).