1,17-di(nonanoyloxy)heptadecan-9-yl 6-(dimethylamino)-3,3,5-trimethylhexanoate

C46H89NO6 — CID 130329915

IUPAC1,17-di(nonanoyloxy)heptadecan-9-yl 6-(dimethylamino)-3,3,5-trimethylhexanoate
SMILESCCCCCCCCC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CCCCCCCC)OC(=O)CC(C)(C)CC(C)CN(C)C
InChIInChI=1S/C46H89NO6/c1-8-10-12-14-22-28-34-43(48)51-36-30-24-18-16-20-26-32-42(53-45(50)39-46(4,5)38-41(3)40-47(6)7)33-27-21-17-19-25-31-37-52-44(49)35-29-23-15-13-11-9-2/h41-42H,8-40H2,1-7H3
InChIKeyNATVJBFJQSKMRS-UHFFFAOYSA-N
MW752.22 g/mol
LogP12.95
Rot. Bonds39

About 1,17-di(nonanoyloxy)heptadecan-9-yl 6-(dimethylamino)-3,3,5-trimethylhexanoate

1,17-di(nonanoyloxy)heptadecan-9-yl 6-(dimethylamino)-3,3,5-trimethylhexanoate (PubChem CID 130329915) has the molecular formula C46H89NO6 and a molecular weight of 752.22 g/mol. Its IUPAC name is 1,17-di(nonanoyloxy)heptadecan-9-yl 6-(dimethylamino)-3,3,5-trimethylhexanoate.

Molecular Properties

Compound Name1,17-di(nonanoyloxy)heptadecan-9-yl 6-(dimethylamino)-3,3,5-trimethylhexanoate
PubChem CID130329915
Molecular FormulaC46H89NO6
Molecular Weight752.22 g/mol
Exact Mass751.67
IUPAC Name1,17-di(nonanoyloxy)heptadecan-9-yl 6-(dimethylamino)-3,3,5-trimethylhexanoate
SMILESCCCCCCCCC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CCCCCCCC)OC(=O)CC(C)(C)CC(C)CN(C)C
InChIInChI=1S/C46H89NO6/c1-8-10-12-14-22-28-34-43(48)51-36-30-24-18-16-20-26-32-42(53-45(50)39-46(4,5)38-41(3)40-47(6)7)33-27-21-17-19-25-31-37-52-44(49)35-29-23-15-13-11-9-2/h41-42H,8-40H2,1-7H3
InChIKeyNATVJBFJQSKMRS-UHFFFAOYSA-N
XLogP12.95
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.22
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,17-di(nonanoyloxy)heptadecan-9-yl 6-(dimethylamino)-3,3,5-trimethylhexanoate with MolForge

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

Launch Full Analysis

Related Compounds

dibutyl (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-3,3,5-trimethylhexanoyl]oxyheptatriaconta-6,9,28,31-tetraenedioate
CID 171792458
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate
CID 169321287
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-3,3-dimethyloctanoate
CID 176602620
10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate
CID 166581988
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077

Frequently Asked Questions

What is the IUPAC name of 1,17-di(nonanoyloxy)heptadecan-9-yl 6-(dimethylamino)-3,3,5-trimethylhexanoate?
The IUPAC name of 1,17-di(nonanoyloxy)heptadecan-9-yl 6-(dimethylamino)-3,3,5-trimethylhexanoate (CID 130329915) is 1,17-di(nonanoyloxy)heptadecan-9-yl 6-(dimethylamino)-3,3,5-trimethylhexanoate.
What is the SMILES notation for 1,17-di(nonanoyloxy)heptadecan-9-yl 6-(dimethylamino)-3,3,5-trimethylhexanoate?
The canonical SMILES for 1,17-di(nonanoyloxy)heptadecan-9-yl 6-(dimethylamino)-3,3,5-trimethylhexanoate is CCCCCCCCC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CCCCCCCC)OC(=O)CC(C)(C)CC(C)CN(C)C.
What is the InChIKey of 1,17-di(nonanoyloxy)heptadecan-9-yl 6-(dimethylamino)-3,3,5-trimethylhexanoate?
The InChIKey is NATVJBFJQSKMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H89NO6/c1-8-10-12-14-22-28-34-43(48)51-36-30-24-18-16-20-26-32-42(53-45(50)39-46(4,5)38-41(3)40-47(6)7)33-27-21-17-19-25-31-37-52-44(49)35-29-23-15-13-11-9-2/h41-42H,8-40H2,1-7H3.
What are the key properties of 1,17-di(nonanoyloxy)heptadecan-9-yl 6-(dimethylamino)-3,3,5-trimethylhexanoate?
1,17-di(nonanoyloxy)heptadecan-9-yl 6-(dimethylamino)-3,3,5-trimethylhexanoate has a molecular weight of 752.22 g/mol, XLogP of 12.95, 39 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,17-di(nonanoyloxy)heptadecan-9-yl 6-(dimethylamino)-3,3,5-trimethylhexanoate is sourced from PubChem (CID 130329915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).