bis(triethylazanium);2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioate

C77H150N2O7 — CID 135351104

IUPACbis(triethylazanium);2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(CC(CC(=O)[O-])C(=O)[O-])cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CC[NH+](CC)CC.CC[NH+](CC)CC
InChIInChI=1S/C65H120O7.2C6H15N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-70-61-56-59(55-60(65(68)69)58-63(66)67)57-62(71-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)64(61)72-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;2*1-4-7(5-2)6-3/h56-57,60H,4-55,58H2,1-3H3,(H,66,67)(H,68,69);2*4-6H2,1-3H3
InChIKeyUXIWBHAFRSUAKC-UHFFFAOYSA-N
MW1216.05 g/mol
LogP18.52
Rot. Bonds65

About bis(triethylazanium);2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioate

bis(triethylazanium);2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioate (PubChem CID 135351104) has the molecular formula C77H150N2O7 and a molecular weight of 1216.05 g/mol. Its IUPAC name is bis(triethylazanium);2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioate.

Molecular Properties

Compound Namebis(triethylazanium);2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioate
PubChem CID135351104
Molecular FormulaC77H150N2O7
Molecular Weight1216.05 g/mol
Exact Mass1215.14
IUPAC Namebis(triethylazanium);2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(CC(CC(=O)[O-])C(=O)[O-])cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CC[NH+](CC)CC.CC[NH+](CC)CC
InChIInChI=1S/C65H120O7.2C6H15N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-70-61-56-59(55-60(65(68)69)58-63(66)67)57-62(71-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)64(61)72-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;2*1-4-7(5-2)6-3/h56-57,60H,4-55,58H2,1-3H3,(H,66,67)(H,68,69);2*4-6H2,1-3H3
InChIKeyUXIWBHAFRSUAKC-UHFFFAOYSA-N
XLogP18.52
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds65
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001216.05
LogP ≤ 518.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioic acid
CID 135351105
lithium 3,4,5-trioctadecoxybenzoate
CID 101159278
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
(3,4,5-trioctadecoxyphenyl)methanamine
CID 86674041
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
(Z)-4-hydroxy-3-[(3,4,5-trioctadecoxyphenyl)methyl]pent-3-en-2-one
CID 102420334
1,3-bis(3,4,5-trihexadecoxyphenyl)urea
CID 86039677

Frequently Asked Questions

What is the IUPAC name of bis(triethylazanium);2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioate?
The IUPAC name of bis(triethylazanium);2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioate (CID 135351104) is bis(triethylazanium);2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioate.
What is the SMILES notation for bis(triethylazanium);2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioate?
The canonical SMILES for bis(triethylazanium);2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioate is CCCCCCCCCCCCCCCCCCOc1cc(CC(CC(=O)[O-])C(=O)[O-])cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.CC[NH+](CC)CC.CC[NH+](CC)CC.
What is the InChIKey of bis(triethylazanium);2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioate?
The InChIKey is UXIWBHAFRSUAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H120O7.2C6H15N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-70-61-56-59(55-60(65(68)69)58-63(66)67)57-62(71-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)64(61)72-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;2*1-4-7(5-2)6-3/h56-57,60H,4-55,58H2,1-3H3,(H,66,67)(H,68,69);2*4-6H2,1-3H3.
What are the key properties of bis(triethylazanium);2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioate?
bis(triethylazanium);2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioate has a molecular weight of 1216.05 g/mol, XLogP of 18.52, 65 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(triethylazanium);2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioate is sourced from PubChem (CID 135351104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).