7,18-dicyclohexyl-11,22-bis[(1-oxidopyridin-1-ium-3-yl)oxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C46H36N4O8 — CID 57341696

IUPAC7,18-dicyclohexyl-11,22-bis[(1-oxidopyridin-1-ium-3-yl)oxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4c(Oc5ccc[n+]([O-])c5)cc5c6c(ccc(c7c(Oc8ccc[n+]([O-])c8)cc(c2c37)C(=O)N1C1CCCCC1)c64)C(=O)N(C1CCCCC1)C5=O
InChIInChI=1S/C46H36N4O8/c51-43-31-17-15-29-40-36(58-28-14-8-20-48(56)24-28)22-34-38-32(44(52)50(46(34)54)26-11-5-2-6-12-26)18-16-30(42(38)40)39-35(57-27-13-7-19-47(55)23-27)21-33(37(31)41(29)39)45(53)49(43)25-9-3-1-4-10-25/h7-8,13-26H,1-6,9-12H2
InChIKeyKGTRHAAXADADGP-UHFFFAOYSA-N
MW772.81 g/mol
LogP8.45
Rot. Bonds6

About 7,18-dicyclohexyl-11,22-bis[(1-oxidopyridin-1-ium-3-yl)oxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

7,18-dicyclohexyl-11,22-bis[(1-oxidopyridin-1-ium-3-yl)oxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 57341696) has the molecular formula C46H36N4O8 and a molecular weight of 772.81 g/mol. Its IUPAC name is 7,18-dicyclohexyl-11,22-bis[(1-oxidopyridin-1-ium-3-yl)oxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-dicyclohexyl-11,22-bis[(1-oxidopyridin-1-ium-3-yl)oxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
PubChem CID57341696
Molecular FormulaC46H36N4O8
Molecular Weight772.81 g/mol
Exact Mass772.25
IUPAC Name7,18-dicyclohexyl-11,22-bis[(1-oxidopyridin-1-ium-3-yl)oxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4c(Oc5ccc[n+]([O-])c5)cc5c6c(ccc(c7c(Oc8ccc[n+]([O-])c8)cc(c2c37)C(=O)N1C1CCCCC1)c64)C(=O)N(C1CCCCC1)C5=O
InChIInChI=1S/C46H36N4O8/c51-43-31-17-15-29-40-36(58-28-14-8-20-48(56)24-28)22-34-38-32(44(52)50(46(34)54)26-11-5-2-6-12-26)18-16-30(42(38)40)39-35(57-27-13-7-19-47(55)23-27)21-33(37(31)41(29)39)45(53)49(43)25-9-3-1-4-10-25/h7-8,13-26H,1-6,9-12H2
InChIKeyKGTRHAAXADADGP-UHFFFAOYSA-N
XLogP8.45
TPSA147.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.81
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,18-dicyclohexyl-11,22-bis[(1-oxidopyridin-1-ium-3-yl)oxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-dicyclohexyl-11,22-bis[(1-oxidopyridin-1-ium-3-yl)oxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 57341696) is 7,18-dicyclohexyl-11,22-bis[(1-oxidopyridin-1-ium-3-yl)oxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-dicyclohexyl-11,22-bis[(1-oxidopyridin-1-ium-3-yl)oxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-dicyclohexyl-11,22-bis[(1-oxidopyridin-1-ium-3-yl)oxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is O=C1c2ccc3c4c(Oc5ccc[n+]([O-])c5)cc5c6c(ccc(c7c(Oc8ccc[n+]([O-])c8)cc(c2c37)C(=O)N1C1CCCCC1)c64)C(=O)N(C1CCCCC1)C5=O.
What is the InChIKey of 7,18-dicyclohexyl-11,22-bis[(1-oxidopyridin-1-ium-3-yl)oxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The InChIKey is KGTRHAAXADADGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N4O8/c51-43-31-17-15-29-40-36(58-28-14-8-20-48(56)24-28)22-34-38-32(44(52)50(46(34)54)26-11-5-2-6-12-26)18-16-30(42(38)40)39-35(57-27-13-7-19-47(55)23-27)21-33(37(31)41(29)39)45(53)49(43)25-9-3-1-4-10-25/h7-8,13-26H,1-6,9-12H2.
What are the key properties of 7,18-dicyclohexyl-11,22-bis[(1-oxidopyridin-1-ium-3-yl)oxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
7,18-dicyclohexyl-11,22-bis[(1-oxidopyridin-1-ium-3-yl)oxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 772.81 g/mol, XLogP of 8.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-dicyclohexyl-11,22-bis[(1-oxidopyridin-1-ium-3-yl)oxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 57341696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).