1-O-[5-[2-[19-oxo-19-(3-pentyloctoxy)-10-(pyrrolidin-1-ylmethyl)nonadecanoyl]oxyethyl]-3-propyl-2-undecan-6-yldecyl] 19-O-(3-pentyloctyl) 10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecanedioate

C102H197N3O8 — CID 130329969

IUPAC1-O-[5-[2-[19-oxo-19-(3-pentyloctoxy)-10-(pyrrolidin-1-ylmethyl)nonadecanoyl]oxyethyl]-3-propyl-2-undecan-6-yldecyl] 19-O-(3-pentyloctyl) 10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(C(CCCCC)CCCCC)C(CCC)CC(CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CN1CCCC1)CCN1CCN(C)CC1
InChIInChI=1S/C102H197N3O8/c1-10-18-41-59-92(60-42-19-11-2)75-85-110-99(106)70-52-37-29-25-33-48-63-91(74-80-104-83-81-103(9)82-84-104)64-49-34-26-30-40-55-73-102(109)113-90-98(96(68-46-23-15-6)69-47-24-16-7)97(58-17-8)88-94(65-45-22-14-5)77-87-112-101(108)72-54-39-32-28-36-51-67-95(89-105-78-56-57-79-105)66-50-35-27-31-38-53-71-100(107)111-86-76-93(61-43-20-12-3)62-44-21-13-4/h91-98H,10-90H2,1-9H3
InChIKeyZGZGHWQADLMSQF-UHFFFAOYSA-N
MW1593.71 g/mol
LogP29.73
Rot. Bonds86

About 1-O-[5-[2-[19-oxo-19-(3-pentyloctoxy)-10-(pyrrolidin-1-ylmethyl)nonadecanoyl]oxyethyl]-3-propyl-2-undecan-6-yldecyl] 19-O-(3-pentyloctyl) 10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecanedioate

1-O-[5-[2-[19-oxo-19-(3-pentyloctoxy)-10-(pyrrolidin-1-ylmethyl)nonadecanoyl]oxyethyl]-3-propyl-2-undecan-6-yldecyl] 19-O-(3-pentyloctyl) 10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecanedioate (PubChem CID 130329969) has the molecular formula C102H197N3O8 and a molecular weight of 1593.71 g/mol. Its IUPAC name is 1-O-[5-[2-[19-oxo-19-(3-pentyloctoxy)-10-(pyrrolidin-1-ylmethyl)nonadecanoyl]oxyethyl]-3-propyl-2-undecan-6-yldecyl] 19-O-(3-pentyloctyl) 10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecanedioate.

Molecular Properties

Compound Name1-O-[5-[2-[19-oxo-19-(3-pentyloctoxy)-10-(pyrrolidin-1-ylmethyl)nonadecanoyl]oxyethyl]-3-propyl-2-undecan-6-yldecyl] 19-O-(3-pentyloctyl) 10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecanedioate
PubChem CID130329969
Molecular FormulaC102H197N3O8
Molecular Weight1593.71 g/mol
Exact Mass1592.51
IUPAC Name1-O-[5-[2-[19-oxo-19-(3-pentyloctoxy)-10-(pyrrolidin-1-ylmethyl)nonadecanoyl]oxyethyl]-3-propyl-2-undecan-6-yldecyl] 19-O-(3-pentyloctyl) 10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(C(CCCCC)CCCCC)C(CCC)CC(CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CN1CCCC1)CCN1CCN(C)CC1
InChIInChI=1S/C102H197N3O8/c1-10-18-41-59-92(60-42-19-11-2)75-85-110-99(106)70-52-37-29-25-33-48-63-91(74-80-104-83-81-103(9)82-84-104)64-49-34-26-30-40-55-73-102(109)113-90-98(96(68-46-23-15-6)69-47-24-16-7)97(58-17-8)88-94(65-45-22-14-5)77-87-112-101(108)72-54-39-32-28-36-51-67-95(89-105-78-56-57-79-105)66-50-35-27-31-38-53-71-100(107)111-86-76-93(61-43-20-12-3)62-44-21-13-4/h91-98H,10-90H2,1-9H3
InChIKeyZGZGHWQADLMSQF-UHFFFAOYSA-N
XLogP29.73
TPSA114.92 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds86
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001593.71
LogP ≤ 529.73
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'}

Analyze 1-O-[5-[2-[19-oxo-19-(3-pentyloctoxy)-10-(pyrrolidin-1-ylmethyl)nonadecanoyl]oxyethyl]-3-propyl-2-undecan-6-yldecyl] 19-O-(3-pentyloctyl) 10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecanedioate 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

1-O-[8-butyl-7-methyl-9-[2-[21-oxo-21-(3-pentyloctoxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanoyl]oxyethyl]-3-pentyltetradecyl] 21-O-(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate
CID 130330138
6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate
CID 144641419
[2-hydroxy-3-[4,8,11-tris[2-hydroxy-3-(8-propylundecanoyloxy)propyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] 8-propyltridecanoate
CID 171755802
2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate
CID 138583996
bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate
CID 138584015
3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate
CID 167096250
bis(3-pentyloctyl) 9-methyl-9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate
CID 166970045
bis(3-pentyloctyl) 9-[(4-methylpiperazin-1-yl)methyl]heptadecanedioate;bis(3-pentyloctyl) 9-(4-morpholin-4-ylbutoxy)heptadecanedioate;bis(3-pentyloctyl) 9-(3-morpholin-4-ylpropoxy)heptadecanedioate;bis(3-pentyloctyl) 9-(3-pyrrolidin-1-ylpropoxy)heptadecanedioate;[9-[4-(diethylamino)butoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[4-(4-methylpiperazin-1-yl)butoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 162151356
bis(3-pentyloctyl) 10-[2-(diethylamino)ethyl]nonadecanedioate;bis(3-pentyloctyl) 10-[2-[ethyl(methyl)amino]ethyl]nonadecanedioate;bis(3-pentyloctyl) 9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[2-oxo-2-(2-pyrrolidin-1-ylethoxy)ethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[2-oxo-2-(3-pyrrolidin-1-ylpropoxy)ethyl]heptadecanedioate
CID 165058108
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959

Frequently Asked Questions

What is the IUPAC name of 1-O-[5-[2-[19-oxo-19-(3-pentyloctoxy)-10-(pyrrolidin-1-ylmethyl)nonadecanoyl]oxyethyl]-3-propyl-2-undecan-6-yldecyl] 19-O-(3-pentyloctyl) 10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecanedioate?
The IUPAC name of 1-O-[5-[2-[19-oxo-19-(3-pentyloctoxy)-10-(pyrrolidin-1-ylmethyl)nonadecanoyl]oxyethyl]-3-propyl-2-undecan-6-yldecyl] 19-O-(3-pentyloctyl) 10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecanedioate (CID 130329969) is 1-O-[5-[2-[19-oxo-19-(3-pentyloctoxy)-10-(pyrrolidin-1-ylmethyl)nonadecanoyl]oxyethyl]-3-propyl-2-undecan-6-yldecyl] 19-O-(3-pentyloctyl) 10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecanedioate.
What is the SMILES notation for 1-O-[5-[2-[19-oxo-19-(3-pentyloctoxy)-10-(pyrrolidin-1-ylmethyl)nonadecanoyl]oxyethyl]-3-propyl-2-undecan-6-yldecyl] 19-O-(3-pentyloctyl) 10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecanedioate?
The canonical SMILES for 1-O-[5-[2-[19-oxo-19-(3-pentyloctoxy)-10-(pyrrolidin-1-ylmethyl)nonadecanoyl]oxyethyl]-3-propyl-2-undecan-6-yldecyl] 19-O-(3-pentyloctyl) 10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecanedioate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(C(CCCCC)CCCCC)C(CCC)CC(CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CN1CCCC1)CCN1CCN(C)CC1.
What is the InChIKey of 1-O-[5-[2-[19-oxo-19-(3-pentyloctoxy)-10-(pyrrolidin-1-ylmethyl)nonadecanoyl]oxyethyl]-3-propyl-2-undecan-6-yldecyl] 19-O-(3-pentyloctyl) 10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecanedioate?
The InChIKey is ZGZGHWQADLMSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H197N3O8/c1-10-18-41-59-92(60-42-19-11-2)75-85-110-99(106)70-52-37-29-25-33-48-63-91(74-80-104-83-81-103(9)82-84-104)64-49-34-26-30-40-55-73-102(109)113-90-98(96(68-46-23-15-6)69-47-24-16-7)97(58-17-8)88-94(65-45-22-14-5)77-87-112-101(108)72-54-39-32-28-36-51-67-95(89-105-78-56-57-79-105)66-50-35-27-31-38-53-71-100(107)111-86-76-93(61-43-20-12-3)62-44-21-13-4/h91-98H,10-90H2,1-9H3.
What are the key properties of 1-O-[5-[2-[19-oxo-19-(3-pentyloctoxy)-10-(pyrrolidin-1-ylmethyl)nonadecanoyl]oxyethyl]-3-propyl-2-undecan-6-yldecyl] 19-O-(3-pentyloctyl) 10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecanedioate?
1-O-[5-[2-[19-oxo-19-(3-pentyloctoxy)-10-(pyrrolidin-1-ylmethyl)nonadecanoyl]oxyethyl]-3-propyl-2-undecan-6-yldecyl] 19-O-(3-pentyloctyl) 10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecanedioate has a molecular weight of 1593.71 g/mol, XLogP of 29.73, 86 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[5-[2-[19-oxo-19-(3-pentyloctoxy)-10-(pyrrolidin-1-ylmethyl)nonadecanoyl]oxyethyl]-3-propyl-2-undecan-6-yldecyl] 19-O-(3-pentyloctyl) 10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecanedioate is sourced from PubChem (CID 130329969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).