1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate

C104H200N2O12 — CID 123521864

IUPAC1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
SMILESCCCCCC(CCCCC)CCCCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCCCC(CCCCC)CCCC(C)C(C)CCCC(CCCCC)CCCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCCC(CCCCC)CCCCC)OC(=O)CCCN(C)C)OC(=O)CCCN(C)C
InChIInChI=1S/C104H200N2O12/c1-13-19-37-63-93(64-38-20-14-2)69-51-53-87-113-99(107)79-47-33-25-29-43-75-97(117-103(111)83-57-85-105(9)10)76-44-30-26-34-48-80-100(108)114-88-54-52-70-94(65-39-21-15-3)71-55-61-91(7)92(8)62-56-72-96(68-42-24-18-6)74-60-90-116-102(110)82-50-36-28-32-46-78-98(118-104(112)84-58-86-106(11)12)77-45-31-27-35-49-81-101(109)115-89-59-73-95(66-40-22-16-4)67-41-23-17-5/h91-98H,13-90H2,1-12H3
InChIKeyFMCIBBQVYMMOOL-UHFFFAOYSA-N
MW1670.75 g/mol
LogP30.05
Rot. Bonds93

About 1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate

1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate (PubChem CID 123521864) has the molecular formula C104H200N2O12 and a molecular weight of 1670.75 g/mol. Its IUPAC name is 1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate.

Molecular Properties

Compound Name1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
PubChem CID123521864
Molecular FormulaC104H200N2O12
Molecular Weight1670.75 g/mol
Exact Mass1669.51
IUPAC Name1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
SMILESCCCCCC(CCCCC)CCCCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCCCC(CCCCC)CCCC(C)C(C)CCCC(CCCCC)CCCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCCC(CCCCC)CCCCC)OC(=O)CCCN(C)C)OC(=O)CCCN(C)C
InChIInChI=1S/C104H200N2O12/c1-13-19-37-63-93(64-38-20-14-2)69-51-53-87-113-99(107)79-47-33-25-29-43-75-97(117-103(111)83-57-85-105(9)10)76-44-30-26-34-48-80-100(108)114-88-54-52-70-94(65-39-21-15-3)71-55-61-91(7)92(8)62-56-72-96(68-42-24-18-6)74-60-90-116-102(110)82-50-36-28-32-46-78-98(118-104(112)84-58-86-106(11)12)77-45-31-27-35-49-81-101(109)115-89-59-73-95(66-40-22-16-4)67-41-23-17-5/h91-98H,13-90H2,1-12H3
InChIKeyFMCIBBQVYMMOOL-UHFFFAOYSA-N
XLogP30.05
TPSA164.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds93
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001670.75
LogP ≤ 530.05
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'}

Analyze 1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate with MolForge

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Related Compounds

4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate
CID 176756095
3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 171659227
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
CID 167133559
1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 176573306
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029

Frequently Asked Questions

What is the IUPAC name of 1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate?
The IUPAC name of 1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate (CID 123521864) is 1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate.
What is the SMILES notation for 1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate?
The canonical SMILES for 1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate is CCCCCC(CCCCC)CCCCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCCCC(CCCCC)CCCC(C)C(C)CCCC(CCCCC)CCCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCCC(CCCCC)CCCCC)OC(=O)CCCN(C)C)OC(=O)CCCN(C)C.
What is the InChIKey of 1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate?
The InChIKey is FMCIBBQVYMMOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H200N2O12/c1-13-19-37-63-93(64-38-20-14-2)69-51-53-87-113-99(107)79-47-33-25-29-43-75-97(117-103(111)83-57-85-105(9)10)76-44-30-26-34-48-80-100(108)114-88-54-52-70-94(65-39-21-15-3)71-55-61-91(7)92(8)62-56-72-96(68-42-24-18-6)74-60-90-116-102(110)82-50-36-28-32-46-78-98(118-104(112)84-58-86-106(11)12)77-45-31-27-35-49-81-101(109)115-89-59-73-95(66-40-22-16-4)67-41-23-17-5/h91-98H,13-90H2,1-12H3.
What are the key properties of 1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate?
1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate has a molecular weight of 1670.75 g/mol, XLogP of 30.05, 93 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate is sourced from PubChem (CID 123521864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).