CID 170936784

C90H146N6O18 — CID 170936784

IUPAC—
SMILESCCCCC(CCCc1ccc(CCCC(CCCC)(C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)C(=O)OC2CC3(CC3)N([O])C3(CC3)C2)c(CCCC(CCCC)(C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)c1)(C(=O)OC1CC(C)(C)N([O])C(C)(C)C1)C(=O)OC1CC(C)(C)N([O])C(C)(C)C1
InChIInChI=1S/C90H146N6O18/c1-24-27-38-88(70(97)109-64-49-76(4,5)91(103)77(6,7)50-64,71(98)110-65-51-78(8,9)92(104)79(10,11)52-65)41-30-33-61-36-37-62(34-31-42-89(39-28-25-2,72(99)111-66-53-80(12,13)93(105)81(14,15)54-66)75(102)114-69-59-86(44-45-86)96(108)87(60-69)46-47-87)63(48-61)35-32-43-90(40-29-26-3,73(100)112-67-55-82(16,17)94(106)83(18,19)56-67)74(101)113-68-57-84(20,21)95(107)85(22,23)58-68/h36-37,48,64-69H,24-35,38-47,49-60H2,1-23H3
InChIKeyUIHMSEOUYOLJES-UHFFFAOYSA-N
MW1600.18 g/mol
LogP17.15
Rot. Bonds33

About CID 170936784

CID 170936784 (PubChem CID 170936784) has the molecular formula C90H146N6O18 and a molecular weight of 1600.18 g/mol.

Molecular Properties

Compound NameCID 170936784
PubChem CID170936784
Molecular FormulaC90H146N6O18
Molecular Weight1600.18 g/mol
Exact Mass1599.07
IUPAC Name—
SMILESCCCCC(CCCc1ccc(CCCC(CCCC)(C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)C(=O)OC2CC3(CC3)N([O])C3(CC3)C2)c(CCCC(CCCC)(C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)c1)(C(=O)OC1CC(C)(C)N([O])C(C)(C)C1)C(=O)OC1CC(C)(C)N([O])C(C)(C)C1
InChIInChI=1S/C90H146N6O18/c1-24-27-38-88(70(97)109-64-49-76(4,5)91(103)77(6,7)50-64,71(98)110-65-51-78(8,9)92(104)79(10,11)52-65)41-30-33-61-36-37-62(34-31-42-89(39-28-25-2,72(99)111-66-53-80(12,13)93(105)81(14,15)54-66)75(102)114-69-59-86(44-45-86)96(108)87(60-69)46-47-87)63(48-61)35-32-43-90(40-29-26-3,73(100)112-67-55-82(16,17)94(106)83(18,19)56-67)74(101)113-68-57-84(20,21)95(107)85(22,23)58-68/h36-37,48,64-69H,24-35,38-47,49-60H2,1-23H3
InChIKeyUIHMSEOUYOLJES-UHFFFAOYSA-N
XLogP17.15
TPSA296.64 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001600.18
LogP ≤ 517.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-[4-[4,4-bis[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonyl]octyl]-3-[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonyl-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonyloctyl]phenyl]propyl]-2-butylpropanedioate
CID 135275067
bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-[4-[4,4-bis[(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonyl]octoxy]-4-oxobutanoyl]oxypropyl]-2-butylpropanedioate;tetrakis(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate;(2,2,6,6-tetramethylpiperidin-4-yl) 5-[3,4-bis[5-oxo-5-(2,2,6,6-tetramethylpiperidin-4-yl)oxypentyl]phenyl]pentanoate
CID 160616728
CID 140891553
CID 140891553
CID 140891545
CID 140891545
bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,2-dibutylpropanedioate
CID 20512140
[4-[3-[2-ethyl-4-[3-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)oxypropyl]phenyl]propoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium
CID 147650056
1-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-O-(2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-[4-[4,4-bis[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonyl]octoxy]-4-oxobutanoyl]oxypropyl]-2-butylpropanedioate
CID 135266139
CID 58946341
CID 58946341
[4-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonyl-2-methylhexanoyl]oxy-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium
CID 176948895
methyl 3-(3,4-dipentylphenyl)propanoate
CID 169030178
4-(3,4-dihexylphenyl)butan-1-ol
CID 169030175
(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[hydroperoxy-(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]hexanoate
CID 59882771

Frequently Asked Questions

What is the IUPAC name of CID 170936784?
The IUPAC name of CID 170936784 (CID 170936784) is not available.
What is the SMILES notation for CID 170936784?
The canonical SMILES for CID 170936784 is CCCCC(CCCc1ccc(CCCC(CCCC)(C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)C(=O)OC2CC3(CC3)N([O])C3(CC3)C2)c(CCCC(CCCC)(C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)c1)(C(=O)OC1CC(C)(C)N([O])C(C)(C)C1)C(=O)OC1CC(C)(C)N([O])C(C)(C)C1.
What is the InChIKey of CID 170936784?
The InChIKey is UIHMSEOUYOLJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H146N6O18/c1-24-27-38-88(70(97)109-64-49-76(4,5)91(103)77(6,7)50-64,71(98)110-65-51-78(8,9)92(104)79(10,11)52-65)41-30-33-61-36-37-62(34-31-42-89(39-28-25-2,72(99)111-66-53-80(12,13)93(105)81(14,15)54-66)75(102)114-69-59-86(44-45-86)96(108)87(60-69)46-47-87)63(48-61)35-32-43-90(40-29-26-3,73(100)112-67-55-82(16,17)94(106)83(18,19)56-67)74(101)113-68-57-84(20,21)95(107)85(22,23)58-68/h36-37,48,64-69H,24-35,38-47,49-60H2,1-23H3.
What are the key properties of CID 170936784?
CID 170936784 has a molecular weight of 1600.18 g/mol, XLogP of 17.15, 33 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170936784 is sourced from PubChem (CID 170936784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).