2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine

C54H76N8+6 — CID 102410007

IUPAC2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine
SMILESNCC[n+]1ccc(-c2cc[n+](CCCCCCCCCC[n+]3ccc(-c4cc[n+](CCCCCCCCCC[n+]5ccc(-c6cc[n+](CCN)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H76N8/c55-29-47-61-43-25-53(26-44-61)51-21-39-59(40-22-51)33-15-11-7-3-1-5-9-13-31-57-35-17-49(18-36-57)50-19-37-58(38-20-50)32-14-10-6-2-4-8-12-16-34-60-41-23-52(24-42-60)54-27-45-62(46-28-54)48-30-56/h17-28,35-46H,1-16,29-34,47-48,55-56H2/q+6
InChIKeyZUUOWSMHFBAUST-UHFFFAOYSA-N
MW837.26 g/mol
LogP7.97
Rot. Bonds29

About 2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine

2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine (PubChem CID 102410007) has the molecular formula C54H76N8+6 and a molecular weight of 837.26 g/mol. Its IUPAC name is 2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine
PubChem CID102410007
Molecular FormulaC54H76N8+6
Molecular Weight837.26 g/mol
Exact Mass836.62
IUPAC Name2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine
SMILESNCC[n+]1ccc(-c2cc[n+](CCCCCCCCCC[n+]3ccc(-c4cc[n+](CCCCCCCCCC[n+]5ccc(-c6cc[n+](CCN)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H76N8/c55-29-47-61-43-25-53(26-44-61)51-21-39-59(40-22-51)33-15-11-7-3-1-5-9-13-31-57-35-17-49(18-36-57)50-19-37-58(38-20-50)32-14-10-6-2-4-8-12-16-34-60-41-23-52(24-42-60)54-27-45-62(46-28-54)48-30-56/h17-28,35-46H,1-16,29-34,47-48,55-56H2/q+6
InChIKeyZUUOWSMHFBAUST-UHFFFAOYSA-N
XLogP7.97
TPSA75.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.26
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine?
The IUPAC name of 2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine (CID 102410007) is 2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine?
The canonical SMILES for 2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine is NCC[n+]1ccc(-c2cc[n+](CCCCCCCCCC[n+]3ccc(-c4cc[n+](CCCCCCCCCC[n+]5ccc(-c6cc[n+](CCN)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine?
The InChIKey is ZUUOWSMHFBAUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76N8/c55-29-47-61-43-25-53(26-44-61)51-21-39-59(40-22-51)33-15-11-7-3-1-5-9-13-31-57-35-17-49(18-36-57)50-19-37-58(38-20-50)32-14-10-6-2-4-8-12-16-34-60-41-23-52(24-42-60)54-27-45-62(46-28-54)48-30-56/h17-28,35-46H,1-16,29-34,47-48,55-56H2/q+6.
What are the key properties of 2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine?
2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine has a molecular weight of 837.26 g/mol, XLogP of 7.97, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine is sourced from PubChem (CID 102410007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).