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-methyltetradecyl)amino]tetradecan-2-ol

C91H178N4O5 — CID 58527615

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-methyltetradecyl)amino]tetradecan-2-ol
SMILESC=C/C=C/C=C/C=C/C=C/C(C)C(O)CN(CCN(CCN(CC(C)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC)CCN(CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC
InChIInChI=1S/C91H178N4O5/c1-12-18-24-30-36-42-44-46-52-58-64-82(7)76-93(77-87(96)69-63-57-51-45-43-37-31-25-19-13-2)73-70-92(71-74-94(78-88(97)83(8)65-59-53-47-38-32-26-20-14-3)79-89(98)84(9)66-60-54-48-39-33-27-21-15-4)72-75-95(80-90(99)85(10)67-61-55-49-40-34-28-22-16-5)81-91(100)86(11)68-62-56-50-41-35-29-23-17-6/h14,20,26,32,38,47,53,59,65,82-91,96-100H,3,12-13,15-19,21-25,27-31,33-37,39-46,48-52,54-58,60-64,66-81H2,1-2,4-11H3/b26-20+,38-32+,53-47+,65-59+
InChIKeyBWBCAMHVXQAIBY-TWSIEZNPSA-N
MW1408.45 g/mol
LogP23.80
Rot. Bonds79

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-methyltetradecyl)amino]tetradecan-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-methyltetradecyl)amino]tetradecan-2-ol (PubChem CID 58527615) has the molecular formula C91H178N4O5 and a molecular weight of 1408.45 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-methyltetradecyl)amino]tetradecan-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-methyltetradecyl)amino]tetradecan-2-ol
PubChem CID58527615
Molecular FormulaC91H178N4O5
Molecular Weight1408.45 g/mol
Exact Mass1407.38
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-methyltetradecyl)amino]tetradecan-2-ol
SMILESC=C/C=C/C=C/C=C/C=C/C(C)C(O)CN(CCN(CCN(CC(C)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC)CCN(CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC
InChIInChI=1S/C91H178N4O5/c1-12-18-24-30-36-42-44-46-52-58-64-82(7)76-93(77-87(96)69-63-57-51-45-43-37-31-25-19-13-2)73-70-92(71-74-94(78-88(97)83(8)65-59-53-47-38-32-26-20-14-3)79-89(98)84(9)66-60-54-48-39-33-27-21-15-4)72-75-95(80-90(99)85(10)67-61-55-49-40-34-28-22-16-5)81-91(100)86(11)68-62-56-50-41-35-29-23-17-6/h14,20,26,32,38,47,53,59,65,82-91,96-100H,3,12-13,15-19,21-25,27-31,33-37,39-46,48-52,54-58,60-64,66-81H2,1-2,4-11H3/b26-20+,38-32+,53-47+,65-59+
InChIKeyBWBCAMHVXQAIBY-TWSIEZNPSA-N
XLogP23.80
TPSA114.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds79
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001408.45
LogP ≤ 523.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-methyltetradecyl)amino]tetradecan-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-methyltetradecyl)amino]tetradecan-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-methyltetradecyl)amino]tetradecan-2-ol (CID 58527615) 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-methyltetradecyl)amino]tetradecan-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-methyltetradecyl)amino]tetradecan-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-methyltetradecyl)amino]tetradecan-2-ol is C=C/C=C/C=C/C=C/C=C/C(C)C(O)CN(CCN(CCN(CC(C)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC)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-methyltetradecyl)amino]tetradecan-2-ol?
The InChIKey is BWBCAMHVXQAIBY-TWSIEZNPSA-N. The full InChI is InChI=1S/C91H178N4O5/c1-12-18-24-30-36-42-44-46-52-58-64-82(7)76-93(77-87(96)69-63-57-51-45-43-37-31-25-19-13-2)73-70-92(71-74-94(78-88(97)83(8)65-59-53-47-38-32-26-20-14-3)79-89(98)84(9)66-60-54-48-39-33-27-21-15-4)72-75-95(80-90(99)85(10)67-61-55-49-40-34-28-22-16-5)81-91(100)86(11)68-62-56-50-41-35-29-23-17-6/h14,20,26,32,38,47,53,59,65,82-91,96-100H,3,12-13,15-19,21-25,27-31,33-37,39-46,48-52,54-58,60-64,66-81H2,1-2,4-11H3/b26-20+,38-32+,53-47+,65-59+.
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-methyltetradecyl)amino]tetradecan-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-methyltetradecyl)amino]tetradecan-2-ol has a molecular weight of 1408.45 g/mol, XLogP of 23.80, 79 rotatable bonds, 5 hydrogen bond donors, and 9 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-methyltetradecyl)amino]tetradecan-2-ol is sourced from PubChem (CID 58527615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).