1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate

C110H212N2O10 — CID 139372260

IUPAC1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate
SMILESCCCCCC(CCCCC)CCOC1(OCCCCCCCC(CCCCCCCOC2(OCCC(CCCCC)CCCCCCC(C)CCC(COC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)CCCCCN3CCCCC3)C(C)C)CCCCC2)OC(=O)CCCN(C)C)CCCCC1
InChIInChI=1S/C110H212N2O10/c1-13-16-41-64-101(65-42-17-14-2)80-92-120-109(82-53-38-54-83-109)118-90-60-35-25-29-49-71-105(122-108(115)75-62-86-111(11)12)72-50-30-26-36-61-91-119-110(84-55-39-56-85-110)121-93-81-102(66-43-18-15-3)70-47-34-33-44-63-99(10)77-79-104(98(8)9)95-117-107(114)74-52-32-24-20-22-28-46-68-100(69-48-37-57-87-112-88-58-40-59-89-112)67-45-27-21-19-23-31-51-73-106(113)116-94-103(97(6)7)78-76-96(4)5/h96-105H,13-95H2,1-12H3
InChIKeyQXNPTCWBUQQZAY-UHFFFAOYSA-N
MW1722.91 g/mol
LogP32.57
Rot. Bonds88

About 1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate

1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate (PubChem CID 139372260) has the molecular formula C110H212N2O10 and a molecular weight of 1722.91 g/mol. Its IUPAC name is 1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate.

Molecular Properties

Compound Name1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate
PubChem CID139372260
Molecular FormulaC110H212N2O10
Molecular Weight1722.91 g/mol
Exact Mass1721.61
IUPAC Name1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate
SMILESCCCCCC(CCCCC)CCOC1(OCCCCCCCC(CCCCCCCOC2(OCCC(CCCCC)CCCCCCC(C)CCC(COC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)CCCCCN3CCCCC3)C(C)C)CCCCC2)OC(=O)CCCN(C)C)CCCCC1
InChIInChI=1S/C110H212N2O10/c1-13-16-41-64-101(65-42-17-14-2)80-92-120-109(82-53-38-54-83-109)118-90-60-35-25-29-49-71-105(122-108(115)75-62-86-111(11)12)72-50-30-26-36-61-91-119-110(84-55-39-56-85-110)121-93-81-102(66-43-18-15-3)70-47-34-33-44-63-99(10)77-79-104(98(8)9)95-117-107(114)74-52-32-24-20-22-28-46-68-100(69-48-37-57-87-112-88-58-40-59-89-112)67-45-27-21-19-23-31-51-73-106(113)116-94-103(97(6)7)78-76-96(4)5/h96-105H,13-95H2,1-12H3
InChIKeyQXNPTCWBUQQZAY-UHFFFAOYSA-N
XLogP32.57
TPSA122.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds88
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001722.91
LogP ≤ 532.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate with MolForge

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Related Compounds

1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) 10-O-(2-pyrrolidin-1-ylethyl) nonadecane-1,10,19-tricarboxylate;1,7-bis[[2-[2-oxo-2-(3-pentyloctoxy)ethoxy]acetyl]oxy]heptan-4-yl 4-pyrrolidin-1-ylbutanoate;bis(3-pentyloct-2-enyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;10-O-[2-(diethylamino)ethyl] 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate;1-O-[4-[4-(dimethylamino)butanoyloxy]-7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxyheptyl] 4-O-(3-pentyloctyl) butanedioate;1-O-[7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxy-4-(4-pyrrolidin-1-ylbutanoyloxy)heptyl] 4-O-(3-pentyloctyl) butanedioate
CID 165009776
1-O-[3-butyl-9-[2-[21-(3-butylheptanoyloxy)-11-[4-(dimethylamino)butanoyloxy]henicosoxy]-2-oxoethyl]-4-propyltridecyl] 21-O-(3-butylheptyl) 11-(4-pyrrolidin-1-ylbutanoyloxy)henicosanedioate
CID 130330130
(5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate
CID 166035409
11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate
CID 166018276
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate
CID 144641440
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665
1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate
CID 167034731
bis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 71610324
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
bis(2-ethylbutyl) (6Z,25Z)-16-[4-(diethylamino)butanoyloxy]hentriaconta-6,25-dienedioate;bis(2-ethylbutyl) (6Z,25Z)-16-(4-piperidin-1-ylbutanoyloxy)hentriaconta-6,25-dienedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-(diethylamino)propoxy]henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-[di(propan-2-yl)amino]propoxy]henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-[ethyl(methyl)amino]propoxy]henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-(3-piperidin-1-ylpropoxy)henicosanedioate
CID 164971628

Frequently Asked Questions

What is the IUPAC name of 1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate?
The IUPAC name of 1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate (CID 139372260) is 1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate.
What is the SMILES notation for 1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate?
The canonical SMILES for 1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate is CCCCCC(CCCCC)CCOC1(OCCCCCCCC(CCCCCCCOC2(OCCC(CCCCC)CCCCCCC(C)CCC(COC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)CCCCCN3CCCCC3)C(C)C)CCCCC2)OC(=O)CCCN(C)C)CCCCC1.
What is the InChIKey of 1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate?
The InChIKey is QXNPTCWBUQQZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H212N2O10/c1-13-16-41-64-101(65-42-17-14-2)80-92-120-109(82-53-38-54-83-109)118-90-60-35-25-29-49-71-105(122-108(115)75-62-86-111(11)12)72-50-30-26-36-61-91-119-110(84-55-39-56-85-110)121-93-81-102(66-43-18-15-3)70-47-34-33-44-63-99(10)77-79-104(98(8)9)95-117-107(114)74-52-32-24-20-22-28-46-68-100(69-48-37-57-87-112-88-58-40-59-89-112)67-45-27-21-19-23-31-51-73-106(113)116-94-103(97(6)7)78-76-96(4)5/h96-105H,13-95H2,1-12H3.
What are the key properties of 1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate?
1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate has a molecular weight of 1722.91 g/mol, XLogP of 32.57, 88 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate is sourced from PubChem (CID 139372260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).