1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol

C80H156N4O6 — CID 59630639

IUPAC1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol
SMILESC=C/C=C/C=C/C=C/C=C/C(C)C(O)CN(CCN(CCN(CC(O)CC)CC(O)C(C)CCCCCCCCCC)CCN(CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC
InChIInChI=1S/C80H156N4O6/c1-12-18-23-28-33-38-43-48-53-70(7)76(86)65-82(64-75(85)17-6)61-58-81(59-62-83(66-77(87)71(8)54-49-44-39-34-29-24-19-13-2)67-78(88)72(9)55-50-45-40-35-30-25-20-14-3)60-63-84(68-79(89)73(10)56-51-46-41-36-31-26-21-15-4)69-80(90)74(11)57-52-47-42-37-32-27-22-16-5/h13,19,24,29,34,39,44,49,54,70-80,85-90H,2,12,14-18,20-23,25-28,30-33,35-38,40-43,45-48,50-53,55-69H2,1,3-11H3/b24-19+,34-29+,44-39+,54-49+
InChIKeyRZTLXZYHIWYOOA-MUWUPORESA-N
MW1270.15 g/mol
LogP18.48
Rot. Bonds68

About 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol

1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol (PubChem CID 59630639) has the molecular formula C80H156N4O6 and a molecular weight of 1270.15 g/mol. Its IUPAC name is 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol.

Molecular Properties

Compound Name1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol
PubChem CID59630639
Molecular FormulaC80H156N4O6
Molecular Weight1270.15 g/mol
Exact Mass1269.20
IUPAC Name1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol
SMILESC=C/C=C/C=C/C=C/C=C/C(C)C(O)CN(CCN(CCN(CC(O)CC)CC(O)C(C)CCCCCCCCCC)CCN(CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC
InChIInChI=1S/C80H156N4O6/c1-12-18-23-28-33-38-43-48-53-70(7)76(86)65-82(64-75(85)17-6)61-58-81(59-62-83(66-77(87)71(8)54-49-44-39-34-29-24-19-13-2)67-78(88)72(9)55-50-45-40-35-30-25-20-14-3)60-63-84(68-79(89)73(10)56-51-46-41-36-31-26-21-15-4)69-80(90)74(11)57-52-47-42-37-32-27-22-16-5/h13,19,24,29,34,39,44,49,54,70-80,85-90H,2,12,14-18,20-23,25-28,30-33,35-38,40-43,45-48,50-53,55-69H2,1,3-11H3/b24-19+,34-29+,44-39+,54-49+
InChIKeyRZTLXZYHIWYOOA-MUWUPORESA-N
XLogP18.48
TPSA134.34 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds68
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001270.15
LogP ≤ 518.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol?
The IUPAC name of 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol (CID 59630639) is 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol.
What is the SMILES notation for 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol?
The canonical SMILES for 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol is C=C/C=C/C=C/C=C/C=C/C(C)C(O)CN(CCN(CCN(CC(O)CC)CC(O)C(C)CCCCCCCCCC)CCN(CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC.
What is the InChIKey of 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol?
The InChIKey is RZTLXZYHIWYOOA-MUWUPORESA-N. The full InChI is InChI=1S/C80H156N4O6/c1-12-18-23-28-33-38-43-48-53-70(7)76(86)65-82(64-75(85)17-6)61-58-81(59-62-83(66-77(87)71(8)54-49-44-39-34-29-24-19-13-2)67-78(88)72(9)55-50-45-40-35-30-25-20-14-3)60-63-84(68-79(89)73(10)56-51-46-41-36-31-26-21-15-4)69-80(90)74(11)57-52-47-42-37-32-27-22-16-5/h13,19,24,29,34,39,44,49,54,70-80,85-90H,2,12,14-18,20-23,25-28,30-33,35-38,40-43,45-48,50-53,55-69H2,1,3-11H3/b24-19+,34-29+,44-39+,54-49+.
What are the key properties of 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol?
1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol has a molecular weight of 1270.15 g/mol, XLogP of 18.48, 68 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol is sourced from PubChem (CID 59630639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).