1-O-tert-butyl 4-O-[2-[2-[2-(2,2-dihexadecyloctadecoxycarbonyloxy)ethoxy]ethoxy]ethyl] 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate

C93H177N3O17 — CID 140565951

IUPAC1-O-tert-butyl 4-O-[2-[2-[2-(2,2-dihexadecyloctadecoxycarbonyloxy)ethoxy]ethoxy]ethyl] 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)COC(=O)OCCOCCOCCOC(=O)CC(C(=O)OC(C)(C)C)N(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C93H177N3O17/c1-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-93(62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-2,63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-3)79-108-87(103)107-73-71-105-69-68-104-70-72-106-81(97)74-80(86(102)113-92(16,17)18)96(66-64-94(75-82(98)109-88(4,5)6)76-83(99)110-89(7,8)9)67-65-95(77-84(100)111-90(10,11)12)78-85(101)112-91(13,14)15/h80H,19-79H2,1-18H3
InChIKeyIOTHHPLDZLSWBL-UHFFFAOYSA-N
MW1609.44 g/mol
LogP22.69
Rot. Bonds74

About 1-O-tert-butyl 4-O-[2-[2-[2-(2,2-dihexadecyloctadecoxycarbonyloxy)ethoxy]ethoxy]ethyl] 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate

1-O-tert-butyl 4-O-[2-[2-[2-(2,2-dihexadecyloctadecoxycarbonyloxy)ethoxy]ethoxy]ethyl] 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate (PubChem CID 140565951) has the molecular formula C93H177N3O17 and a molecular weight of 1609.44 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[2-[2-[2-(2,2-dihexadecyloctadecoxycarbonyloxy)ethoxy]ethoxy]ethyl] 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[2-[2-[2-(2,2-dihexadecyloctadecoxycarbonyloxy)ethoxy]ethoxy]ethyl] 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate
PubChem CID140565951
Molecular FormulaC93H177N3O17
Molecular Weight1609.44 g/mol
Exact Mass1608.31
IUPAC Name1-O-tert-butyl 4-O-[2-[2-[2-(2,2-dihexadecyloctadecoxycarbonyloxy)ethoxy]ethoxy]ethyl] 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)COC(=O)OCCOCCOCCOC(=O)CC(C(=O)OC(C)(C)C)N(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C93H177N3O17/c1-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-93(62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-2,63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-3)79-108-87(103)107-73-71-105-69-68-104-70-72-106-81(97)74-80(86(102)113-92(16,17)18)96(66-64-94(75-82(98)109-88(4,5)6)76-83(99)110-89(7,8)9)67-65-95(77-84(100)111-90(10,11)12)78-85(101)112-91(13,14)15/h80H,19-79H2,1-18H3
InChIKeyIOTHHPLDZLSWBL-UHFFFAOYSA-N
XLogP22.69
TPSA221.51 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds74
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001609.44
LogP ≤ 522.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[2-[2-[2-(2,2-dihexadecyloctadecoxycarbonyloxy)ethoxy]ethoxy]ethyl] 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-[2-[2-[2-(2,2-dihexadecyloctadecoxycarbonyloxy)ethoxy]ethoxy]ethyl] 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate (CID 140565951) is 1-O-tert-butyl 4-O-[2-[2-[2-(2,2-dihexadecyloctadecoxycarbonyloxy)ethoxy]ethoxy]ethyl] 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[2-[2-[2-(2,2-dihexadecyloctadecoxycarbonyloxy)ethoxy]ethoxy]ethyl] 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-[2-[2-[2-(2,2-dihexadecyloctadecoxycarbonyloxy)ethoxy]ethoxy]ethyl] 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)COC(=O)OCCOCCOCCOC(=O)CC(C(=O)OC(C)(C)C)N(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-[2-[2-[2-(2,2-dihexadecyloctadecoxycarbonyloxy)ethoxy]ethoxy]ethyl] 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate?
The InChIKey is IOTHHPLDZLSWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H177N3O17/c1-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-93(62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-2,63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-3)79-108-87(103)107-73-71-105-69-68-104-70-72-106-81(97)74-80(86(102)113-92(16,17)18)96(66-64-94(75-82(98)109-88(4,5)6)76-83(99)110-89(7,8)9)67-65-95(77-84(100)111-90(10,11)12)78-85(101)112-91(13,14)15/h80H,19-79H2,1-18H3.
What are the key properties of 1-O-tert-butyl 4-O-[2-[2-[2-(2,2-dihexadecyloctadecoxycarbonyloxy)ethoxy]ethoxy]ethyl] 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate?
1-O-tert-butyl 4-O-[2-[2-[2-(2,2-dihexadecyloctadecoxycarbonyloxy)ethoxy]ethoxy]ethyl] 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate has a molecular weight of 1609.44 g/mol, XLogP of 22.69, 74 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[2-[2-[2-(2,2-dihexadecyloctadecoxycarbonyloxy)ethoxy]ethoxy]ethyl] 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate is sourced from PubChem (CID 140565951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).