(3,5,6,10,11-pentapentoxytriphenylen-2-yl) pyridin-1-ium-3-carboxylate

C49H66NO7+ — CID 100970374

IUPAC(3,5,6,10,11-pentapentoxytriphenylen-2-yl) pyridin-1-ium-3-carboxylate
SMILESCCCCCOc1cc2c(cc1OCCCCC)c1ccc(OCCCCC)c(OCCCCC)c1c1cc(OCCCCC)c(OC(=O)c3ccc[nH+]c3)cc21
InChIInChI=1S/C49H65NO7/c1-6-11-16-26-52-42-24-23-37-38-31-43(53-27-17-12-7-2)44(54-28-18-13-8-3)32-39(38)40-33-46(57-49(51)36-22-21-25-50-35-36)45(55-29-19-14-9-4)34-41(40)47(37)48(42)56-30-20-15-10-5/h21-25,31-35H,6-20,26-30H2,1-5H3/p+1
InChIKeyCZHBRKHRXIVHPI-UHFFFAOYSA-O
MW781.07 g/mol
LogP13.02
Rot. Bonds27

About (3,5,6,10,11-pentapentoxytriphenylen-2-yl) pyridin-1-ium-3-carboxylate

(3,5,6,10,11-pentapentoxytriphenylen-2-yl) pyridin-1-ium-3-carboxylate (PubChem CID 100970374) has the molecular formula C49H66NO7+ and a molecular weight of 781.07 g/mol. Its IUPAC name is (3,5,6,10,11-pentapentoxytriphenylen-2-yl) pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name(3,5,6,10,11-pentapentoxytriphenylen-2-yl) pyridin-1-ium-3-carboxylate
PubChem CID100970374
Molecular FormulaC49H66NO7+
Molecular Weight781.07 g/mol
Exact Mass780.48
IUPAC Name(3,5,6,10,11-pentapentoxytriphenylen-2-yl) pyridin-1-ium-3-carboxylate
SMILESCCCCCOc1cc2c(cc1OCCCCC)c1ccc(OCCCCC)c(OCCCCC)c1c1cc(OCCCCC)c(OC(=O)c3ccc[nH+]c3)cc21
InChIInChI=1S/C49H65NO7/c1-6-11-16-26-52-42-24-23-37-38-31-43(53-27-17-12-7-2)44(54-28-18-13-8-3)32-39(38)40-33-46(57-49(51)36-22-21-25-50-35-36)45(55-29-19-14-9-4)34-41(40)47(37)48(42)56-30-20-15-10-5/h21-25,31-35H,6-20,26-30H2,1-5H3/p+1
InChIKeyCZHBRKHRXIVHPI-UHFFFAOYSA-O
XLogP13.02
TPSA86.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.07
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 44279543
CID 44279543
CID 137661696
CID 137661696
CID 162645208
CID 162645208
CID 162654087
CID 162654087
CID 117726779
CID 117726779
CID 24901148
CID 24901148
CID 46211476
CID 46211476
CID 71712722
CID 71712722
CID 137652341
CID 137652341
CID 164625628
CID 164625628
CID 6438834
CID 6438834
CID 9665777
CID 9665777

Frequently Asked Questions

What is the IUPAC name of (3,5,6,10,11-pentapentoxytriphenylen-2-yl) pyridin-1-ium-3-carboxylate?
The IUPAC name of (3,5,6,10,11-pentapentoxytriphenylen-2-yl) pyridin-1-ium-3-carboxylate (CID 100970374) is (3,5,6,10,11-pentapentoxytriphenylen-2-yl) pyridin-1-ium-3-carboxylate.
What is the SMILES notation for (3,5,6,10,11-pentapentoxytriphenylen-2-yl) pyridin-1-ium-3-carboxylate?
The canonical SMILES for (3,5,6,10,11-pentapentoxytriphenylen-2-yl) pyridin-1-ium-3-carboxylate is CCCCCOc1cc2c(cc1OCCCCC)c1ccc(OCCCCC)c(OCCCCC)c1c1cc(OCCCCC)c(OC(=O)c3ccc[nH+]c3)cc21.
What is the InChIKey of (3,5,6,10,11-pentapentoxytriphenylen-2-yl) pyridin-1-ium-3-carboxylate?
The InChIKey is CZHBRKHRXIVHPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H65NO7/c1-6-11-16-26-52-42-24-23-37-38-31-43(53-27-17-12-7-2)44(54-28-18-13-8-3)32-39(38)40-33-46(57-49(51)36-22-21-25-50-35-36)45(55-29-19-14-9-4)34-41(40)47(37)48(42)56-30-20-15-10-5/h21-25,31-35H,6-20,26-30H2,1-5H3/p+1.
What are the key properties of (3,5,6,10,11-pentapentoxytriphenylen-2-yl) pyridin-1-ium-3-carboxylate?
(3,5,6,10,11-pentapentoxytriphenylen-2-yl) pyridin-1-ium-3-carboxylate has a molecular weight of 781.07 g/mol, XLogP of 13.02, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,6,10,11-pentapentoxytriphenylen-2-yl) pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 100970374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).