[6,13,20-trimethoxy-12,19-bis[(1-oxidopyridin-1-ium-4-carbonyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 1-oxidopyridin-1-ium-4-carboxylate

C42H33N3O12 — CID 102346372

IUPAC[6,13,20-trimethoxy-12,19-bis[(1-oxidopyridin-1-ium-4-carbonyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCOc1cc2c(cc1OC(=O)c1cc[n+]([O-])cc1)Cc1cc(OC)c(OC(=O)c3cc[n+]([O-])cc3)cc1Cc1cc(OC)c(OC(=O)c3cc[n+]([O-])cc3)cc1C2
InChIInChI=1S/C42H33N3O12/c1-52-34-19-28-16-32-23-38(56-41(47)26-6-12-44(50)13-7-26)36(54-3)21-30(32)18-33-24-39(57-42(48)27-8-14-45(51)15-9-27)35(53-2)20-29(33)17-31(28)22-37(34)55-40(46)25-4-10-43(49)11-5-25/h4-15,19-24H,16-18H2,1-3H3
InChIKeyRTVXLWOWDMFDBK-UHFFFAOYSA-N
MW771.74 g/mol
LogP4.36
Rot. Bonds9

About [6,13,20-trimethoxy-12,19-bis[(1-oxidopyridin-1-ium-4-carbonyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 1-oxidopyridin-1-ium-4-carboxylate

[6,13,20-trimethoxy-12,19-bis[(1-oxidopyridin-1-ium-4-carbonyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 102346372) has the molecular formula C42H33N3O12 and a molecular weight of 771.74 g/mol. Its IUPAC name is [6,13,20-trimethoxy-12,19-bis[(1-oxidopyridin-1-ium-4-carbonyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[6,13,20-trimethoxy-12,19-bis[(1-oxidopyridin-1-ium-4-carbonyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID102346372
Molecular FormulaC42H33N3O12
Molecular Weight771.74 g/mol
Exact Mass771.21
IUPAC Name[6,13,20-trimethoxy-12,19-bis[(1-oxidopyridin-1-ium-4-carbonyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCOc1cc2c(cc1OC(=O)c1cc[n+]([O-])cc1)Cc1cc(OC)c(OC(=O)c3cc[n+]([O-])cc3)cc1Cc1cc(OC)c(OC(=O)c3cc[n+]([O-])cc3)cc1C2
InChIInChI=1S/C42H33N3O12/c1-52-34-19-28-16-32-23-38(56-41(47)26-6-12-44(50)13-7-26)36(54-3)21-30(32)18-33-24-39(57-42(48)27-8-14-45(51)15-9-27)35(53-2)20-29(33)17-31(28)22-37(34)55-40(46)25-4-10-43(49)11-5-25/h4-15,19-24H,16-18H2,1-3H3
InChIKeyRTVXLWOWDMFDBK-UHFFFAOYSA-N
XLogP4.36
TPSA187.41 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.74
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [6,13,20-trimethoxy-12,19-bis[(1-oxidopyridin-1-ium-4-carbonyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 1-oxidopyridin-1-ium-4-carboxylate with MolForge

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Related Compounds

(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359
(4-formyl-2,5-dimethoxyphenyl) benzoate
CID 71512769
5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione
CID 10752785
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
(2-benzoyl-4,5-dimethoxyphenyl) benzoate
CID 141249986
6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde
CID 164843046
(6-hydroxy-3-methoxynaphthalen-2-yl) benzoate
CID 174692720
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
(5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate
CID 174180148
(4-acetyl-2-methoxyphenyl) 4-bromobenzoate
CID 7658775
5,6,12,13,19-pentamethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3,5,7,10,12,14,18,20-nonaene
CID 102106088
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223

Frequently Asked Questions

What is the IUPAC name of [6,13,20-trimethoxy-12,19-bis[(1-oxidopyridin-1-ium-4-carbonyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [6,13,20-trimethoxy-12,19-bis[(1-oxidopyridin-1-ium-4-carbonyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 102346372) is [6,13,20-trimethoxy-12,19-bis[(1-oxidopyridin-1-ium-4-carbonyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [6,13,20-trimethoxy-12,19-bis[(1-oxidopyridin-1-ium-4-carbonyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [6,13,20-trimethoxy-12,19-bis[(1-oxidopyridin-1-ium-4-carbonyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 1-oxidopyridin-1-ium-4-carboxylate is COc1cc2c(cc1OC(=O)c1cc[n+]([O-])cc1)Cc1cc(OC)c(OC(=O)c3cc[n+]([O-])cc3)cc1Cc1cc(OC)c(OC(=O)c3cc[n+]([O-])cc3)cc1C2.
What is the InChIKey of [6,13,20-trimethoxy-12,19-bis[(1-oxidopyridin-1-ium-4-carbonyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is RTVXLWOWDMFDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N3O12/c1-52-34-19-28-16-32-23-38(56-41(47)26-6-12-44(50)13-7-26)36(54-3)21-30(32)18-33-24-39(57-42(48)27-8-14-45(51)15-9-27)35(53-2)20-29(33)17-31(28)22-37(34)55-40(46)25-4-10-43(49)11-5-25/h4-15,19-24H,16-18H2,1-3H3.
What are the key properties of [6,13,20-trimethoxy-12,19-bis[(1-oxidopyridin-1-ium-4-carbonyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 1-oxidopyridin-1-ium-4-carboxylate?
[6,13,20-trimethoxy-12,19-bis[(1-oxidopyridin-1-ium-4-carbonyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 771.74 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6,13,20-trimethoxy-12,19-bis[(1-oxidopyridin-1-ium-4-carbonyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 102346372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).