bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[3-(3-methylimidazol-3-ium-1-yl)propanoylamino]pentanedioate

C72H122N3O9+ — CID 101439598

IUPACbis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[3-(3-methylimidazol-3-ium-1-yl)propanoylamino]pentanedioate
SMILESCCCCCCCCCCCOc1ccc(CCOC(=O)CC[C@H](NC(=O)CCn2cc[n+](C)c2)C(=O)OCCc2ccc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c2)cc1OCCCCCCCCCCC
InChIInChI=1S/C72H121N3O9/c1-6-10-14-18-22-26-30-34-38-54-79-66-45-42-63(60-68(66)81-56-40-36-32-28-24-20-16-12-8-3)49-58-83-71(77)47-44-65(73-70(76)48-51-75-53-52-74(5)62-75)72(78)84-59-50-64-43-46-67(80-55-39-35-31-27-23-19-15-11-7-2)69(61-64)82-57-41-37-33-29-25-21-17-13-9-4/h42-43,45-46,52-53,60-62,65H,6-41,44,47-51,54-59H2,1-5H3/p+1/t65-/m0/s1
InChIKeyLUNILJLPLXYHDD-FZWUFXCXSA-O
MW1173.78 g/mol
LogP18.18
Rot. Bonds58

About bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[3-(3-methylimidazol-3-ium-1-yl)propanoylamino]pentanedioate

bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[3-(3-methylimidazol-3-ium-1-yl)propanoylamino]pentanedioate (PubChem CID 101439598) has the molecular formula C72H122N3O9+ and a molecular weight of 1173.78 g/mol. Its IUPAC name is bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[3-(3-methylimidazol-3-ium-1-yl)propanoylamino]pentanedioate.

Molecular Properties

Compound Namebis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[3-(3-methylimidazol-3-ium-1-yl)propanoylamino]pentanedioate
PubChem CID101439598
Molecular FormulaC72H122N3O9+
Molecular Weight1173.78 g/mol
Exact Mass1172.92
IUPAC Namebis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[3-(3-methylimidazol-3-ium-1-yl)propanoylamino]pentanedioate
SMILESCCCCCCCCCCCOc1ccc(CCOC(=O)CC[C@H](NC(=O)CCn2cc[n+](C)c2)C(=O)OCCc2ccc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c2)cc1OCCCCCCCCCCC
InChIInChI=1S/C72H121N3O9/c1-6-10-14-18-22-26-30-34-38-54-79-66-45-42-63(60-68(66)81-56-40-36-32-28-24-20-16-12-8-3)49-58-83-71(77)47-44-65(73-70(76)48-51-75-53-52-74(5)62-75)72(78)84-59-50-64-43-46-67(80-55-39-35-31-27-23-19-15-11-7-2)69(61-64)82-57-41-37-33-29-25-21-17-13-9-4/h42-43,45-46,52-53,60-62,65H,6-41,44,47-51,54-59H2,1-5H3/p+1/t65-/m0/s1
InChIKeyLUNILJLPLXYHDD-FZWUFXCXSA-O
XLogP18.18
TPSA127.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds58
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.78
LogP ≤ 518.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-(pyrene-1-carbonylamino)pentanedioate
CID 102464408
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
methyl 6-(dodecanoylamino)-2-[11-(3-methylimidazol-3-ium-1-yl)undecanoylamino]hexanoate
CID 101169751
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
CID 136680333
bis[2-(3,4-dioctadecoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
CID 101153646
ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
CID 87843170
4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate
CID 11955893
11-(3-methylimidazol-3-ium-1-yl)undecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate
CID 101258193

Frequently Asked Questions

What is the IUPAC name of bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[3-(3-methylimidazol-3-ium-1-yl)propanoylamino]pentanedioate?
The IUPAC name of bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[3-(3-methylimidazol-3-ium-1-yl)propanoylamino]pentanedioate (CID 101439598) is bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[3-(3-methylimidazol-3-ium-1-yl)propanoylamino]pentanedioate.
What is the SMILES notation for bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[3-(3-methylimidazol-3-ium-1-yl)propanoylamino]pentanedioate?
The canonical SMILES for bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[3-(3-methylimidazol-3-ium-1-yl)propanoylamino]pentanedioate is CCCCCCCCCCCOc1ccc(CCOC(=O)CC[C@H](NC(=O)CCn2cc[n+](C)c2)C(=O)OCCc2ccc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c2)cc1OCCCCCCCCCCC.
What is the InChIKey of bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[3-(3-methylimidazol-3-ium-1-yl)propanoylamino]pentanedioate?
The InChIKey is LUNILJLPLXYHDD-FZWUFXCXSA-O. The full InChI is InChI=1S/C72H121N3O9/c1-6-10-14-18-22-26-30-34-38-54-79-66-45-42-63(60-68(66)81-56-40-36-32-28-24-20-16-12-8-3)49-58-83-71(77)47-44-65(73-70(76)48-51-75-53-52-74(5)62-75)72(78)84-59-50-64-43-46-67(80-55-39-35-31-27-23-19-15-11-7-2)69(61-64)82-57-41-37-33-29-25-21-17-13-9-4/h42-43,45-46,52-53,60-62,65H,6-41,44,47-51,54-59H2,1-5H3/p+1/t65-/m0/s1.
What are the key properties of bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[3-(3-methylimidazol-3-ium-1-yl)propanoylamino]pentanedioate?
bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[3-(3-methylimidazol-3-ium-1-yl)propanoylamino]pentanedioate has a molecular weight of 1173.78 g/mol, XLogP of 18.18, 58 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[3-(3-methylimidazol-3-ium-1-yl)propanoylamino]pentanedioate is sourced from PubChem (CID 101439598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).