[7-[4-(diethylamino)butanoyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)-3,7-dimethyl-1-phosphabicyclo[3.3.1]nonan-3-yl]methyl 4,4-dioctoxybutanoate

C61H116NO10P — CID 178033251

IUPAC[7-[4-(diethylamino)butanoyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)-3,7-dimethyl-1-phosphabicyclo[3.3.1]nonan-3-yl]methyl 4,4-dioctoxybutanoate
SMILESCCCCCCCCOC(CCC(=O)OCC1(C)CP2CC(C)(COC(=O)CCCN(CC)CC)CC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)(C2)C1)OCCCCCCCC
InChIInChI=1S/C61H116NO10P/c1-9-15-19-23-27-31-42-66-57(67-43-32-28-24-20-16-10-2)39-37-55(64)71-49-60(8)47-61(46-59(7,51-73(52-60)53-61)48-70-54(63)36-35-41-62(13-5)14-6)50-72-56(65)38-40-58(68-44-33-29-25-21-17-11-3)69-45-34-30-26-22-18-12-4/h57-58H,9-53H2,1-8H3
InChIKeyHGMIXCMFQAWGMN-UHFFFAOYSA-N
MW1054.57 g/mol
LogP15.75
Rot. Bonds50

About [7-[4-(diethylamino)butanoyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)-3,7-dimethyl-1-phosphabicyclo[3.3.1]nonan-3-yl]methyl 4,4-dioctoxybutanoate

[7-[4-(diethylamino)butanoyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)-3,7-dimethyl-1-phosphabicyclo[3.3.1]nonan-3-yl]methyl 4,4-dioctoxybutanoate (PubChem CID 178033251) has the molecular formula C61H116NO10P and a molecular weight of 1054.57 g/mol. Its IUPAC name is [7-[4-(diethylamino)butanoyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)-3,7-dimethyl-1-phosphabicyclo[3.3.1]nonan-3-yl]methyl 4,4-dioctoxybutanoate.

Molecular Properties

Compound Name[7-[4-(diethylamino)butanoyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)-3,7-dimethyl-1-phosphabicyclo[3.3.1]nonan-3-yl]methyl 4,4-dioctoxybutanoate
PubChem CID178033251
Molecular FormulaC61H116NO10P
Molecular Weight1054.57 g/mol
Exact Mass1053.83
IUPAC Name[7-[4-(diethylamino)butanoyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)-3,7-dimethyl-1-phosphabicyclo[3.3.1]nonan-3-yl]methyl 4,4-dioctoxybutanoate
SMILESCCCCCCCCOC(CCC(=O)OCC1(C)CP2CC(C)(COC(=O)CCCN(CC)CC)CC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)(C2)C1)OCCCCCCCC
InChIInChI=1S/C61H116NO10P/c1-9-15-19-23-27-31-42-66-57(67-43-32-28-24-20-16-10-2)39-37-55(64)71-49-60(8)47-61(46-59(7,51-73(52-60)53-61)48-70-54(63)36-35-41-62(13-5)14-6)50-72-56(65)38-40-58(68-44-33-29-25-21-17-11-3)69-45-34-30-26-22-18-12-4/h57-58H,9-53H2,1-8H3
InChIKeyHGMIXCMFQAWGMN-UHFFFAOYSA-N
XLogP15.75
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds50
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.57
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis[4-(diethylamino)butanoyloxymethyl]-7-(4,4-dioctoxybutanoyloxymethyl)-1-adamantyl]methyl 4,4-dioctoxybutanoate
CID 178033221
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
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
[6-[4-(diethylamino)butanoyloxymethyl]-1-(3-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate
CID 177137636
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 [7-[4-(diethylamino)butanoyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)-3,7-dimethyl-1-phosphabicyclo[3.3.1]nonan-3-yl]methyl 4,4-dioctoxybutanoate?
The IUPAC name of [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) is [7-[4-(diethylamino)butanoyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)-3,7-dimethyl-1-phosphabicyclo[3.3.1]nonan-3-yl]methyl 4,4-dioctoxybutanoate.
What is the SMILES notation for [7-[4-(diethylamino)butanoyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)-3,7-dimethyl-1-phosphabicyclo[3.3.1]nonan-3-yl]methyl 4,4-dioctoxybutanoate?
The canonical SMILES for [7-[4-(diethylamino)butanoyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)-3,7-dimethyl-1-phosphabicyclo[3.3.1]nonan-3-yl]methyl 4,4-dioctoxybutanoate is CCCCCCCCOC(CCC(=O)OCC1(C)CP2CC(C)(COC(=O)CCCN(CC)CC)CC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)(C2)C1)OCCCCCCCC.
What is the InChIKey of [7-[4-(diethylamino)butanoyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)-3,7-dimethyl-1-phosphabicyclo[3.3.1]nonan-3-yl]methyl 4,4-dioctoxybutanoate?
The InChIKey is HGMIXCMFQAWGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H116NO10P/c1-9-15-19-23-27-31-42-66-57(67-43-32-28-24-20-16-10-2)39-37-55(64)71-49-60(8)47-61(46-59(7,51-73(52-60)53-61)48-70-54(63)36-35-41-62(13-5)14-6)50-72-56(65)38-40-58(68-44-33-29-25-21-17-11-3)69-45-34-30-26-22-18-12-4/h57-58H,9-53H2,1-8H3.
What are the key properties of [7-[4-(diethylamino)butanoyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)-3,7-dimethyl-1-phosphabicyclo[3.3.1]nonan-3-yl]methyl 4,4-dioctoxybutanoate?
[7-[4-(diethylamino)butanoyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)-3,7-dimethyl-1-phosphabicyclo[3.3.1]nonan-3-yl]methyl 4,4-dioctoxybutanoate has a molecular weight of 1054.57 g/mol, XLogP of 15.75, 50 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-(diethylamino)butanoyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)-3,7-dimethyl-1-phosphabicyclo[3.3.1]nonan-3-yl]methyl 4,4-dioctoxybutanoate is sourced from PubChem (CID 178033251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).