19,28-diaminooctacosanoic acid;terephthalic acid

C36H64N2O6 — CID 90300456

IUPAC19,28-diaminooctacosanoic acid;terephthalic acid
SMILESNCCCCCCCCCC(N)CCCCCCCCCCCCCCCCCC(=O)O.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H58N2O2.C8H6O4/c29-26-22-18-14-10-12-16-20-24-27(30)23-19-15-11-8-6-4-2-1-3-5-7-9-13-17-21-25-28(31)32;9-7(10)5-1-2-6(4-3-5)8(11)12/h27H,1-26,29-30H2,(H,31,32);1-4H,(H,9,10)(H,11,12)
InChIKeyRMSAPIRZEQTHJN-UHFFFAOYSA-N
MW620.92 g/mol
LogP9.19
Rot. Bonds29

About 19,28-diaminooctacosanoic acid;terephthalic acid

19,28-diaminooctacosanoic acid;terephthalic acid (PubChem CID 90300456) has the molecular formula C36H64N2O6 and a molecular weight of 620.92 g/mol. Its IUPAC name is 19,28-diaminooctacosanoic acid;terephthalic acid.

Molecular Properties

Compound Name19,28-diaminooctacosanoic acid;terephthalic acid
PubChem CID90300456
Molecular FormulaC36H64N2O6
Molecular Weight620.92 g/mol
Exact Mass620.48
IUPAC Name19,28-diaminooctacosanoic acid;terephthalic acid
SMILESNCCCCCCCCCC(N)CCCCCCCCCCCCCCCCCC(=O)O.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H58N2O2.C8H6O4/c29-26-22-18-14-10-12-16-20-24-27(30)23-19-15-11-8-6-4-2-1-3-5-7-9-13-17-21-25-28(31)32;9-7(10)5-1-2-6(4-3-5)8(11)12/h27H,1-26,29-30H2,(H,31,32);1-4H,(H,9,10)(H,11,12)
InChIKeyRMSAPIRZEQTHJN-UHFFFAOYSA-N
XLogP9.19
TPSA163.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.92
LogP ≤ 59.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 88791042
6,12-diaminoheptadecanedioic acid
CID 23455605
5-aminododecanedioic acid
CID 3835680
heptanedioic acid;hexane-1,6-diamine
CID 174639050
nonanedioic acid;tridecane-1,13-diamine
CID 21330241
benzoic acid;16-methylheptadecanoic acid
CID 70376477
6-aminohexanoic acid;zinc
CID 175049463
12-aminododecanoic acid;hydrochloride
CID 12651573
azane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid
CID 173314981
6-aminohexanoic acid;3-aminopropanoic acid
CID 87186200
11-aminoundecanoic acid;ethane
CID 144914161
acetylene;6-aminohexanoic acid
CID 143110448

Frequently Asked Questions

What is the IUPAC name of 19,28-diaminooctacosanoic acid;terephthalic acid?
The IUPAC name of 19,28-diaminooctacosanoic acid;terephthalic acid (CID 90300456) is 19,28-diaminooctacosanoic acid;terephthalic acid.
What is the SMILES notation for 19,28-diaminooctacosanoic acid;terephthalic acid?
The canonical SMILES for 19,28-diaminooctacosanoic acid;terephthalic acid is NCCCCCCCCCC(N)CCCCCCCCCCCCCCCCCC(=O)O.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 19,28-diaminooctacosanoic acid;terephthalic acid?
The InChIKey is RMSAPIRZEQTHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58N2O2.C8H6O4/c29-26-22-18-14-10-12-16-20-24-27(30)23-19-15-11-8-6-4-2-1-3-5-7-9-13-17-21-25-28(31)32;9-7(10)5-1-2-6(4-3-5)8(11)12/h27H,1-26,29-30H2,(H,31,32);1-4H,(H,9,10)(H,11,12).
What are the key properties of 19,28-diaminooctacosanoic acid;terephthalic acid?
19,28-diaminooctacosanoic acid;terephthalic acid has a molecular weight of 620.92 g/mol, XLogP of 9.19, 29 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19,28-diaminooctacosanoic acid;terephthalic acid is sourced from PubChem (CID 90300456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).