pentadecyl (E)-4-[[3-[4-[[3-[bis[(E)-4-oxo-4-pentadecoxybut-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate

C95H184N4O8 — CID 88529563

IUPACpentadecyl (E)-4-[[3-[4-[[3-[bis[(E)-4-oxo-4-pentadecoxybut-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate
SMILESCCCCCCCCCCCCCCCOC(=O)/C=C/CNCC(O)CN(CCCCCCCCCCCCCC)CCCCN(CCCCCCCCCCCCCC)CC(O)CN(C/C=C/C(=O)OCCCCCCCCCCCCCCC)C/C=C/C(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C95H184N4O8/c1-6-11-16-21-26-31-36-41-46-51-56-61-68-84-105-93(102)74-71-77-96-87-91(100)88-97(78-64-59-54-49-44-39-34-29-24-19-14-9-4)80-66-67-81-98(79-65-60-55-50-45-40-35-30-25-20-15-10-5)89-92(101)90-99(82-72-75-94(103)106-85-69-62-57-52-47-42-37-32-27-22-17-12-7-2)83-73-76-95(104)107-86-70-63-58-53-48-43-38-33-28-23-18-13-8-3/h71-76,91-92,96,100-101H,6-70,77-90H2,1-5H3/b74-71+,75-72+,76-73+
InChIKeyRTZQQGWAIKAWQN-CPOJOBPXSA-N
MW1510.54 g/mol
LogP25.96
Rot. Bonds90

About pentadecyl (E)-4-[[3-[4-[[3-[bis[(E)-4-oxo-4-pentadecoxybut-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate

pentadecyl (E)-4-[[3-[4-[[3-[bis[(E)-4-oxo-4-pentadecoxybut-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate (PubChem CID 88529563) has the molecular formula C95H184N4O8 and a molecular weight of 1510.54 g/mol. Its IUPAC name is pentadecyl (E)-4-[[3-[4-[[3-[bis[(E)-4-oxo-4-pentadecoxybut-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate.

Molecular Properties

Compound Namepentadecyl (E)-4-[[3-[4-[[3-[bis[(E)-4-oxo-4-pentadecoxybut-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate
PubChem CID88529563
Molecular FormulaC95H184N4O8
Molecular Weight1510.54 g/mol
Exact Mass1509.41
IUPAC Namepentadecyl (E)-4-[[3-[4-[[3-[bis[(E)-4-oxo-4-pentadecoxybut-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate
SMILESCCCCCCCCCCCCCCCOC(=O)/C=C/CNCC(O)CN(CCCCCCCCCCCCCC)CCCCN(CCCCCCCCCCCCCC)CC(O)CN(C/C=C/C(=O)OCCCCCCCCCCCCCCC)C/C=C/C(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C95H184N4O8/c1-6-11-16-21-26-31-36-41-46-51-56-61-68-84-105-93(102)74-71-77-96-87-91(100)88-97(78-64-59-54-49-44-39-34-29-24-19-14-9-4)80-66-67-81-98(79-65-60-55-50-45-40-35-30-25-20-15-10-5)89-92(101)90-99(82-72-75-94(103)106-85-69-62-57-52-47-42-37-32-27-22-17-12-7-2)83-73-76-95(104)107-86-70-63-58-53-48-43-38-33-28-23-18-13-8-3/h71-76,91-92,96,100-101H,6-70,77-90H2,1-5H3/b74-71+,75-72+,76-73+
InChIKeyRTZQQGWAIKAWQN-CPOJOBPXSA-N
XLogP25.96
TPSA141.11 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds90
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001510.54
LogP ≤ 525.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze pentadecyl (E)-4-[[3-[4-[[3-[bis[(E)-4-oxo-4-pentadecoxybut-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate with MolForge

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Related Compounds

pentadecyl (E)-4-[[3-[4-[[3-[[(E)-but-2-enyl]-[(E)-octadec-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate
CID 155177519
pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
CID 166813931
dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
CID 135234095
(E)-4-[[3-[4-[ethyl(tetradecyl)amino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enal
CID 155183661
2-[heptyl(2-hydroxyhexyl)amino]ethyl (E)-but-2-enoate
CID 102116794
2-[2-hydroxyhexyl(pentyl)amino]ethyl (E)-but-2-enoate
CID 102116780
pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
CID 146409419
dodecyl 4-[4-[[3-[bis(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]butanoate;dodecyl 4-[(4-dodecoxy-4-oxobutyl)-[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]butanoate;ethane
CID 159054804
pentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate
CID 159780960
2-[butyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate
CID 102116772
dodecyl 2-[[3-[5-[4-[bis(2-dodecoxy-2-oxoethyl)amino]-3-hydroxybutyl]nonadecyl-tetradecylamino]-2-hydroxypropyl]amino]acetate
CID 138548479
dioctyl but-2-enedioate
CID 18011

Frequently Asked Questions

What is the IUPAC name of pentadecyl (E)-4-[[3-[4-[[3-[bis[(E)-4-oxo-4-pentadecoxybut-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate?
The IUPAC name of pentadecyl (E)-4-[[3-[4-[[3-[bis[(E)-4-oxo-4-pentadecoxybut-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate (CID 88529563) is pentadecyl (E)-4-[[3-[4-[[3-[bis[(E)-4-oxo-4-pentadecoxybut-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate.
What is the SMILES notation for pentadecyl (E)-4-[[3-[4-[[3-[bis[(E)-4-oxo-4-pentadecoxybut-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate?
The canonical SMILES for pentadecyl (E)-4-[[3-[4-[[3-[bis[(E)-4-oxo-4-pentadecoxybut-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate is CCCCCCCCCCCCCCCOC(=O)/C=C/CNCC(O)CN(CCCCCCCCCCCCCC)CCCCN(CCCCCCCCCCCCCC)CC(O)CN(C/C=C/C(=O)OCCCCCCCCCCCCCCC)C/C=C/C(=O)OCCCCCCCCCCCCCCC.
What is the InChIKey of pentadecyl (E)-4-[[3-[4-[[3-[bis[(E)-4-oxo-4-pentadecoxybut-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate?
The InChIKey is RTZQQGWAIKAWQN-CPOJOBPXSA-N. The full InChI is InChI=1S/C95H184N4O8/c1-6-11-16-21-26-31-36-41-46-51-56-61-68-84-105-93(102)74-71-77-96-87-91(100)88-97(78-64-59-54-49-44-39-34-29-24-19-14-9-4)80-66-67-81-98(79-65-60-55-50-45-40-35-30-25-20-15-10-5)89-92(101)90-99(82-72-75-94(103)106-85-69-62-57-52-47-42-37-32-27-22-17-12-7-2)83-73-76-95(104)107-86-70-63-58-53-48-43-38-33-28-23-18-13-8-3/h71-76,91-92,96,100-101H,6-70,77-90H2,1-5H3/b74-71+,75-72+,76-73+.
What are the key properties of pentadecyl (E)-4-[[3-[4-[[3-[bis[(E)-4-oxo-4-pentadecoxybut-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate?
pentadecyl (E)-4-[[3-[4-[[3-[bis[(E)-4-oxo-4-pentadecoxybut-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate has a molecular weight of 1510.54 g/mol, XLogP of 25.96, 90 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl (E)-4-[[3-[4-[[3-[bis[(E)-4-oxo-4-pentadecoxybut-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate is sourced from PubChem (CID 88529563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).