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

C100H190N2O12 — CID 130330130

IUPAC1-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
SMILESCCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCC)C(CCC)CCCCC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(CCCC)CCCC)OC(=O)CCCN(C)C)OC(=O)CCCN1CCCC1
InChIInChI=1S/C100H190N2O12/c1-10-17-60-88(61-18-11-2)76-84-111-95(103)72-49-41-33-27-31-39-47-70-94(114-98(106)75-58-81-102-79-53-54-80-102)71-48-40-32-28-34-42-50-73-96(104)112-85-77-92(66-22-15-6)91(59-16-7)67-52-51-65-90(64-21-14-5)87-100(108)110-83-56-44-36-26-24-30-38-46-69-93(113-97(105)74-57-78-101(8)9)68-45-37-29-23-25-35-43-55-82-109-99(107)86-89(62-19-12-3)63-20-13-4/h88-94H,10-87H2,1-9H3
InChIKeyCKJQUBRVCHQFTH-UHFFFAOYSA-N
MW1612.62 g/mol
LogP28.39
Rot. Bonds88

About 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

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 (PubChem CID 130330130) has the molecular formula C100H190N2O12 and a molecular weight of 1612.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID130330130
Molecular FormulaC100H190N2O12
Molecular Weight1612.62 g/mol
Exact Mass1611.43
IUPAC Name1-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
SMILESCCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCC)C(CCC)CCCCC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(CCCC)CCCC)OC(=O)CCCN(C)C)OC(=O)CCCN1CCCC1
InChIInChI=1S/C100H190N2O12/c1-10-17-60-88(61-18-11-2)76-84-111-95(103)72-49-41-33-27-31-39-47-70-94(114-98(106)75-58-81-102-79-53-54-80-102)71-48-40-32-28-34-42-50-73-96(104)112-85-77-92(66-22-15-6)91(59-16-7)67-52-51-65-90(64-21-14-5)87-100(108)110-83-56-44-36-26-24-30-38-46-69-93(113-97(105)74-57-78-101(8)9)68-45-37-29-23-25-35-43-55-82-109-99(107)86-89(62-19-12-3)63-20-13-4/h88-94H,10-87H2,1-9H3
InChIKeyCKJQUBRVCHQFTH-UHFFFAOYSA-N
XLogP28.39
TPSA164.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds88
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001612.62
LogP ≤ 528.39
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-[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 with MolForge

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Related Compounds

3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
[10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 118403652
6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665
bis(3-pentyloctyl) 9-[4-(diethylamino)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-(4-methylpiperazin-1-yl)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-[methyl(propan-2-yl)amino]butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-(2-pyrrolidin-1-ylacetyl)oxyheptadecanedioate;bis(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutanoyloxy)heptadecanedioate;[17-(3-pentyloctanoyloxy)-9-(4-pyrrolidin-1-ylbutoxy)heptadecyl] 3-pentyloctanoate
CID 164971354
3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 171659227
bis(3-butylheptyl) 11-[3-(diethylamino)propoxymethyl]henicosanedioate;bis(3-butylheptyl) 11-[3-(4-methylpiperazin-1-yl)propoxymethyl]henicosanedioate;1-O,19-O-bis(3-butylheptyl) 10-O-(3-morpholin-4-ylpropyl) nonadecane-1,10,19-tricarboxylate;1-O,19-O-bis(3-butylheptyl) 10-O-(3-pyrrolidin-1-ylpropyl) nonadecane-1,10,19-tricarboxylate;[21-(3-butylheptanoyloxy)-11-[4-(diethylamino)butanoyloxy]henicosyl] 3-butylheptanoate;[21-(3-butylheptanoyloxy)-11-[4-(4-methylpiperazin-1-yl)butanoyloxy]henicosyl] 3-butylheptanoate
CID 165053598
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
bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate
CID 118403633
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate
CID 118168848
bis(3-pentyloctyl) 10-(4-piperidin-1-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-(4-methylpiperazin-1-yl)propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 165101098
1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 176573306

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCC)C(CCC)CCCCC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(CCCC)CCCC)OC(=O)CCCN(C)C)OC(=O)CCCN1CCCC1.
What is the InChIKey of 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?
The InChIKey is CKJQUBRVCHQFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H190N2O12/c1-10-17-60-88(61-18-11-2)76-84-111-95(103)72-49-41-33-27-31-39-47-70-94(114-98(106)75-58-81-102-79-53-54-80-102)71-48-40-32-28-34-42-50-73-96(104)112-85-77-92(66-22-15-6)91(59-16-7)67-52-51-65-90(64-21-14-5)87-100(108)110-83-56-44-36-26-24-30-38-46-69-93(113-97(105)74-57-78-101(8)9)68-45-37-29-23-25-35-43-55-82-109-99(107)86-89(62-19-12-3)63-20-13-4/h88-94H,10-87H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 1612.62 g/mol, XLogP of 28.39, 88 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130330130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).