1-[6-(3,6,7,10,11-pentabutoxytriphenylen-2-yl)oxyhexyl]pyridin-1-ium

C49H68NO6+ — CID 102400331

IUPAC1-[6-(3,6,7,10,11-pentabutoxytriphenylen-2-yl)oxyhexyl]pyridin-1-ium
SMILESCCCCOc1cc2c3cc(OCCCC)c(OCCCC)cc3c3cc(OCCCCCC[n+]4ccccc4)c(OCCCC)cc3c2cc1OCCCC
InChIInChI=1S/C49H68NO6/c1-6-11-26-51-44-32-38-39-33-45(52-27-12-7-2)47(54-29-14-9-4)35-41(39)43-37-49(56-31-22-17-16-19-23-50-24-20-18-21-25-50)48(55-30-15-10-5)36-42(43)40(38)34-46(44)53-28-13-8-3/h18,20-21,24-25,32-37H,6-17,19,22-23,26-31H2,1-5H3/q+1
InChIKeyGPJZCKJYDXNPAD-UHFFFAOYSA-N
MW767.08 g/mol
LogP12.97
Rot. Bonds28

About 1-[6-(3,6,7,10,11-pentabutoxytriphenylen-2-yl)oxyhexyl]pyridin-1-ium

1-[6-(3,6,7,10,11-pentabutoxytriphenylen-2-yl)oxyhexyl]pyridin-1-ium (PubChem CID 102400331) has the molecular formula C49H68NO6+ and a molecular weight of 767.08 g/mol. Its IUPAC name is 1-[6-(3,6,7,10,11-pentabutoxytriphenylen-2-yl)oxyhexyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[6-(3,6,7,10,11-pentabutoxytriphenylen-2-yl)oxyhexyl]pyridin-1-ium
PubChem CID102400331
Molecular FormulaC49H68NO6+
Molecular Weight767.08 g/mol
Exact Mass766.50
IUPAC Name1-[6-(3,6,7,10,11-pentabutoxytriphenylen-2-yl)oxyhexyl]pyridin-1-ium
SMILESCCCCOc1cc2c3cc(OCCCC)c(OCCCC)cc3c3cc(OCCCCCC[n+]4ccccc4)c(OCCCC)cc3c2cc1OCCCC
InChIInChI=1S/C49H68NO6/c1-6-11-26-51-44-32-38-39-33-45(52-27-12-7-2)47(54-29-14-9-4)35-41(39)43-37-49(56-31-22-17-16-19-23-50-24-20-18-21-25-50)48(55-30-15-10-5)36-42(43)40(38)34-46(44)53-28-13-8-3/h18,20-21,24-25,32-37H,6-17,19,22-23,26-31H2,1-5H3/q+1
InChIKeyGPJZCKJYDXNPAD-UHFFFAOYSA-N
XLogP12.97
TPSA59.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.08
LogP ≤ 512.97
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-[5-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxypentyl]pyridin-1-ium
CID 102400329
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
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
4,5,9,10,15,16,20,21-octaheptoxyhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene
CID 100946508
1-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]-3-[8-[3-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]imidazol-3-ium-1-yl]octyl]imidazol-1-ium
CID 102047689
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
1-tridecylpyridin-1-ium iodide
CID 71429526

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,6,7,10,11-pentabutoxytriphenylen-2-yl)oxyhexyl]pyridin-1-ium?
The IUPAC name of 1-[6-(3,6,7,10,11-pentabutoxytriphenylen-2-yl)oxyhexyl]pyridin-1-ium (CID 102400331) is 1-[6-(3,6,7,10,11-pentabutoxytriphenylen-2-yl)oxyhexyl]pyridin-1-ium.
What is the SMILES notation for 1-[6-(3,6,7,10,11-pentabutoxytriphenylen-2-yl)oxyhexyl]pyridin-1-ium?
The canonical SMILES for 1-[6-(3,6,7,10,11-pentabutoxytriphenylen-2-yl)oxyhexyl]pyridin-1-ium is CCCCOc1cc2c3cc(OCCCC)c(OCCCC)cc3c3cc(OCCCCCC[n+]4ccccc4)c(OCCCC)cc3c2cc1OCCCC.
What is the InChIKey of 1-[6-(3,6,7,10,11-pentabutoxytriphenylen-2-yl)oxyhexyl]pyridin-1-ium?
The InChIKey is GPJZCKJYDXNPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H68NO6/c1-6-11-26-51-44-32-38-39-33-45(52-27-12-7-2)47(54-29-14-9-4)35-41(39)43-37-49(56-31-22-17-16-19-23-50-24-20-18-21-25-50)48(55-30-15-10-5)36-42(43)40(38)34-46(44)53-28-13-8-3/h18,20-21,24-25,32-37H,6-17,19,22-23,26-31H2,1-5H3/q+1.
What are the key properties of 1-[6-(3,6,7,10,11-pentabutoxytriphenylen-2-yl)oxyhexyl]pyridin-1-ium?
1-[6-(3,6,7,10,11-pentabutoxytriphenylen-2-yl)oxyhexyl]pyridin-1-ium has a molecular weight of 767.08 g/mol, XLogP of 12.97, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,6,7,10,11-pentabutoxytriphenylen-2-yl)oxyhexyl]pyridin-1-ium is sourced from PubChem (CID 102400331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).