10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid

C95H180N2O18 — CID 175960908

IUPAC10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid
SMILESCCCCCCCCCCCCC(CCOC(=O)CCCCC(CCCCCCCCC(=O)O)CCCCCCCCC(=O)O)OC(=O)OCCCN(CC)CC.CCCCCCCCCCCCC(CCOC(=O)CCCCCC(CCCCCCCCC(=O)O)CCCCCCCCC(=O)O)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C48H91NO9.C47H89NO9/c1-4-7-8-9-10-11-12-13-20-27-35-44(58-48(55)57-41-31-40-49(5-2)6-3)39-42-56-47(54)38-30-23-26-34-43(32-24-18-14-16-21-28-36-45(50)51)33-25-19-15-17-22-29-37-46(52)53;1-4-7-8-9-10-11-12-13-20-25-34-43(57-47(54)56-40-30-39-48(5-2)6-3)38-41-55-46(53)37-29-28-33-42(31-23-18-14-16-21-26-35-44(49)50)32-24-19-15-17-22-27-36-45(51)52/h43-44H,4-42H2,1-3H3,(H,50,51)(H,52,53);42-43H,4-41H2,1-3H3,(H,49,50)(H,51,52)
InChIKeyDZDDXJMIYRHGKV-UHFFFAOYSA-N
MW1638.48 g/mol
LogP26.53
Rot. Bonds89

About 10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid

10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid (PubChem CID 175960908) has the molecular formula C95H180N2O18 and a molecular weight of 1638.48 g/mol. Its IUPAC name is 10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid.

Molecular Properties

Compound Name10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid
PubChem CID175960908
Molecular FormulaC95H180N2O18
Molecular Weight1638.48 g/mol
Exact Mass1637.32
IUPAC Name10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid
SMILESCCCCCCCCCCCCC(CCOC(=O)CCCCC(CCCCCCCCC(=O)O)CCCCCCCCC(=O)O)OC(=O)OCCCN(CC)CC.CCCCCCCCCCCCC(CCOC(=O)CCCCCC(CCCCCCCCC(=O)O)CCCCCCCCC(=O)O)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C48H91NO9.C47H89NO9/c1-4-7-8-9-10-11-12-13-20-27-35-44(58-48(55)57-41-31-40-49(5-2)6-3)39-42-56-47(54)38-30-23-26-34-43(32-24-18-14-16-21-28-36-45(50)51)33-25-19-15-17-22-29-37-46(52)53;1-4-7-8-9-10-11-12-13-20-25-34-43(57-47(54)56-40-30-39-48(5-2)6-3)38-41-55-46(53)37-29-28-33-42(31-23-18-14-16-21-26-35-44(49)50)32-24-19-15-17-22-27-36-45(51)52/h43-44H,4-42H2,1-3H3,(H,50,51)(H,52,53);42-43H,4-41H2,1-3H3,(H,49,50)(H,51,52)
InChIKeyDZDDXJMIYRHGKV-UHFFFAOYSA-N
XLogP26.53
TPSA279.34 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds89
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001638.48
LogP ≤ 526.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid with MolForge

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Related Compounds

10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid
CID 175865021
10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid
CID 175865053
4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid
CID 118168754
[3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate
CID 176809066
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 118168762
4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid
CID 122651868
[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
CID 167133559
2-pentylheptyl 10-[2-[2-(diethylamino)ethyl-(2-nonanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-pentylheptyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;3-pentyloctyl 10-[2-[2-(diethylamino)ethyl-(2-nonanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;3-pentyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate
CID 162093456
3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate
CID 177370562
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate
CID 167133535
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate
CID 118168932
2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid
CID 162111681

Frequently Asked Questions

What is the IUPAC name of 10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid?
The IUPAC name of 10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid (CID 175960908) is 10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid.
What is the SMILES notation for 10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid?
The canonical SMILES for 10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid is CCCCCCCCCCCCC(CCOC(=O)CCCCC(CCCCCCCCC(=O)O)CCCCCCCCC(=O)O)OC(=O)OCCCN(CC)CC.CCCCCCCCCCCCC(CCOC(=O)CCCCCC(CCCCCCCCC(=O)O)CCCCCCCCC(=O)O)OC(=O)OCCCN(CC)CC.
What is the InChIKey of 10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid?
The InChIKey is DZDDXJMIYRHGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H91NO9.C47H89NO9/c1-4-7-8-9-10-11-12-13-20-27-35-44(58-48(55)57-41-31-40-49(5-2)6-3)39-42-56-47(54)38-30-23-26-34-43(32-24-18-14-16-21-28-36-45(50)51)33-25-19-15-17-22-29-37-46(52)53;1-4-7-8-9-10-11-12-13-20-25-34-43(57-47(54)56-40-30-39-48(5-2)6-3)38-41-55-46(53)37-29-28-33-42(31-23-18-14-16-21-26-35-44(49)50)32-24-19-15-17-22-27-36-45(51)52/h43-44H,4-42H2,1-3H3,(H,50,51)(H,52,53);42-43H,4-41H2,1-3H3,(H,49,50)(H,51,52).
What are the key properties of 10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid?
10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid has a molecular weight of 1638.48 g/mol, XLogP of 26.53, 89 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid is sourced from PubChem (CID 175960908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).