1-[5-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxypentyl]pyridin-1-ium

C53H76NO6+ — CID 102400329

IUPAC1-[5-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxypentyl]pyridin-1-ium
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3cc(OCCCCC[n+]4ccccc4)c(OCCCCC)cc3c2cc1OCCCCC
InChIInChI=1S/C53H76NO6/c1-6-11-21-30-55-48-36-42-43-37-49(56-31-22-12-7-2)51(58-33-24-14-9-4)39-45(43)47-41-53(60-35-26-17-20-29-54-27-18-16-19-28-54)52(59-34-25-15-10-5)40-46(47)44(42)38-50(48)57-32-23-13-8-3/h16,18-19,27-28,36-41H,6-15,17,20-26,29-35H2,1-5H3/q+1
InChIKeyFGJJGVNFQUQMQW-UHFFFAOYSA-N
MW823.19 g/mol
LogP14.53
Rot. Bonds32

About 1-[5-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxypentyl]pyridin-1-ium

1-[5-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxypentyl]pyridin-1-ium (PubChem CID 102400329) has the molecular formula C53H76NO6+ and a molecular weight of 823.19 g/mol. Its IUPAC name is 1-[5-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxypentyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[5-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxypentyl]pyridin-1-ium
PubChem CID102400329
Molecular FormulaC53H76NO6+
Molecular Weight823.19 g/mol
Exact Mass822.57
IUPAC Name1-[5-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxypentyl]pyridin-1-ium
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3cc(OCCCCC[n+]4ccccc4)c(OCCCCC)cc3c2cc1OCCCCC
InChIInChI=1S/C53H76NO6/c1-6-11-21-30-55-48-36-42-43-37-49(56-31-22-12-7-2)51(58-33-24-14-9-4)39-45(43)47-41-53(60-35-26-17-20-29-54-27-18-16-19-28-54)52(59-34-25-15-10-5)40-46(47)44(42)38-50(48)57-32-23-13-8-3/h16,18-19,27-28,36-41H,6-15,17,20-26,29-35H2,1-5H3/q+1
InChIKeyFGJJGVNFQUQMQW-UHFFFAOYSA-N
XLogP14.53
TPSA59.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.19
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[6-(3,6,7,10,11-pentabutoxytriphenylen-2-yl)oxyhexyl]pyridin-1-ium
CID 102400331
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-tridecylpyridin-1-ium iodide
CID 71429526
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxypentyl]pyridin-1-ium?
The IUPAC name of 1-[5-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxypentyl]pyridin-1-ium (CID 102400329) is 1-[5-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxypentyl]pyridin-1-ium.
What is the SMILES notation for 1-[5-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxypentyl]pyridin-1-ium?
The canonical SMILES for 1-[5-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxypentyl]pyridin-1-ium is CCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3cc(OCCCCC[n+]4ccccc4)c(OCCCCC)cc3c2cc1OCCCCC.
What is the InChIKey of 1-[5-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxypentyl]pyridin-1-ium?
The InChIKey is FGJJGVNFQUQMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H76NO6/c1-6-11-21-30-55-48-36-42-43-37-49(56-31-22-12-7-2)51(58-33-24-14-9-4)39-45(43)47-41-53(60-35-26-17-20-29-54-27-18-16-19-28-54)52(59-34-25-15-10-5)40-46(47)44(42)38-50(48)57-32-23-13-8-3/h16,18-19,27-28,36-41H,6-15,17,20-26,29-35H2,1-5H3/q+1.
What are the key properties of 1-[5-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxypentyl]pyridin-1-ium?
1-[5-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxypentyl]pyridin-1-ium has a molecular weight of 823.19 g/mol, XLogP of 14.53, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxypentyl]pyridin-1-ium is sourced from PubChem (CID 102400329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).