8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid

C28H54N4O4 — CID 151467354

IUPAC8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCCN=[N+]=[N-]
InChIInChI=1S/C28H54N4O4/c1-2-3-4-5-6-13-18-26-36-28(35)21-15-10-8-12-17-24-32(25-19-22-30-31-29)23-16-11-7-9-14-20-27(33)34/h2-26H2,1H3,(H,33,34)
InChIKeyPJSSLKXLUABAMN-UHFFFAOYSA-N
MW510.76 g/mol
LogP8.05
Rot. Bonds28

About 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid

8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid (PubChem CID 151467354) has the molecular formula C28H54N4O4 and a molecular weight of 510.76 g/mol. Its IUPAC name is 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid.

Molecular Properties

Compound Name8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
PubChem CID151467354
Molecular FormulaC28H54N4O4
Molecular Weight510.76 g/mol
Exact Mass510.41
IUPAC Name8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCCN=[N+]=[N-]
InChIInChI=1S/C28H54N4O4/c1-2-3-4-5-6-13-18-26-36-28(35)21-15-10-8-12-17-24-32(25-19-22-30-31-29)23-16-11-7-9-14-20-27(33)34/h2-26H2,1H3,(H,33,34)
InChIKeyPJSSLKXLUABAMN-UHFFFAOYSA-N
XLogP8.05
TPSA115.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
8-[3-aminopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 151483437
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133
6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430422
8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 135329649
2-azidoethyl octadecanoate
CID 141274315
28-octadecoxy-28-oxooctacosanoic acid
CID 139682748
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684

Frequently Asked Questions

What is the IUPAC name of 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid?
The IUPAC name of 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid (CID 151467354) is 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid.
What is the SMILES notation for 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid?
The canonical SMILES for 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCCN=[N+]=[N-].
What is the InChIKey of 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid?
The InChIKey is PJSSLKXLUABAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N4O4/c1-2-3-4-5-6-13-18-26-36-28(35)21-15-10-8-12-17-24-32(25-19-22-30-31-29)23-16-11-7-9-14-20-27(33)34/h2-26H2,1H3,(H,33,34).
What are the key properties of 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid?
8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid has a molecular weight of 510.76 g/mol, XLogP of 8.05, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid is sourced from PubChem (CID 151467354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).