4-O-[4-[3-(dimethylamino)propoxycarbonyl]-2,6-dimethoxyphenyl] 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethyl] butanedioate

C62H110N2O12 — CID 178080949

IUPAC4-O-[4-[3-(dimethylamino)propoxycarbonyl]-2,6-dimethoxyphenyl] 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethyl] butanedioate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCOC(=O)CCC(=O)Oc1c(OC)cc(C(=O)OCCCN(C)C)cc1OC
InChIInChI=1S/C62H110N2O12/c1-8-11-14-17-20-21-22-28-36-48-72-57(65)40-33-29-35-46-64(45-34-27-23-26-32-41-59(67)75-54(38-30-24-18-15-12-9-2)39-31-25-19-16-13-10-3)47-50-73-58(66)42-43-60(68)76-61-55(70-6)51-53(52-56(61)71-7)62(69)74-49-37-44-63(4)5/h51-52,54H,8-50H2,1-7H3
InChIKeyBAOSBTSJNPOERG-UHFFFAOYSA-N
MW1075.56 g/mol
LogP14.73
Rot. Bonds53

About 4-O-[4-[3-(dimethylamino)propoxycarbonyl]-2,6-dimethoxyphenyl] 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethyl] butanedioate

4-O-[4-[3-(dimethylamino)propoxycarbonyl]-2,6-dimethoxyphenyl] 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethyl] butanedioate (PubChem CID 178080949) has the molecular formula C62H110N2O12 and a molecular weight of 1075.56 g/mol. Its IUPAC name is 4-O-[4-[3-(dimethylamino)propoxycarbonyl]-2,6-dimethoxyphenyl] 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethyl] butanedioate.

Molecular Properties

Compound Name4-O-[4-[3-(dimethylamino)propoxycarbonyl]-2,6-dimethoxyphenyl] 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethyl] butanedioate
PubChem CID178080949
Molecular FormulaC62H110N2O12
Molecular Weight1075.56 g/mol
Exact Mass1074.81
IUPAC Name4-O-[4-[3-(dimethylamino)propoxycarbonyl]-2,6-dimethoxyphenyl] 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethyl] butanedioate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCOC(=O)CCC(=O)Oc1c(OC)cc(C(=O)OCCCN(C)C)cc1OC
InChIInChI=1S/C62H110N2O12/c1-8-11-14-17-20-21-22-28-36-48-72-57(65)40-33-29-35-46-64(45-34-27-23-26-32-41-59(67)75-54(38-30-24-18-15-12-9-2)39-31-25-19-16-13-10-3)47-50-73-58(66)42-43-60(68)76-61-55(70-6)51-53(52-56(61)71-7)62(69)74-49-37-44-63(4)5/h51-52,54H,8-50H2,1-7H3
InChIKeyBAOSBTSJNPOERG-UHFFFAOYSA-N
XLogP14.73
TPSA156.44 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds53
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.56
LogP ≤ 514.73
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': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-O-[4-[3-(dimethylamino)propoxycarbonyl]-2,6-dimethoxyphenyl] 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethyl] butanedioate with MolForge

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Related Compounds

heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
4-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl] 1-O-undecyl butanedioate
CID 167427672
nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate
CID 171765069
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[3-(dimethylamino)propoxycarbonyl]-2,6-dimethoxyphenyl] 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethyl] butanedioate?
The IUPAC name of 4-O-[4-[3-(dimethylamino)propoxycarbonyl]-2,6-dimethoxyphenyl] 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethyl] butanedioate (CID 178080949) is 4-O-[4-[3-(dimethylamino)propoxycarbonyl]-2,6-dimethoxyphenyl] 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethyl] butanedioate.
What is the SMILES notation for 4-O-[4-[3-(dimethylamino)propoxycarbonyl]-2,6-dimethoxyphenyl] 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethyl] butanedioate?
The canonical SMILES for 4-O-[4-[3-(dimethylamino)propoxycarbonyl]-2,6-dimethoxyphenyl] 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethyl] butanedioate is CCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCOC(=O)CCC(=O)Oc1c(OC)cc(C(=O)OCCCN(C)C)cc1OC.
What is the InChIKey of 4-O-[4-[3-(dimethylamino)propoxycarbonyl]-2,6-dimethoxyphenyl] 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethyl] butanedioate?
The InChIKey is BAOSBTSJNPOERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H110N2O12/c1-8-11-14-17-20-21-22-28-36-48-72-57(65)40-33-29-35-46-64(45-34-27-23-26-32-41-59(67)75-54(38-30-24-18-15-12-9-2)39-31-25-19-16-13-10-3)47-50-73-58(66)42-43-60(68)76-61-55(70-6)51-53(52-56(61)71-7)62(69)74-49-37-44-63(4)5/h51-52,54H,8-50H2,1-7H3.
What are the key properties of 4-O-[4-[3-(dimethylamino)propoxycarbonyl]-2,6-dimethoxyphenyl] 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethyl] butanedioate?
4-O-[4-[3-(dimethylamino)propoxycarbonyl]-2,6-dimethoxyphenyl] 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethyl] butanedioate has a molecular weight of 1075.56 g/mol, XLogP of 14.73, 53 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[3-(dimethylamino)propoxycarbonyl]-2,6-dimethoxyphenyl] 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethyl] butanedioate is sourced from PubChem (CID 178080949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).