24-[(4-nitrophenyl)methyl]-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene

C26H19N2O6+ — CID 118713481

IUPAC24-[(4-nitrophenyl)methyl]-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene
SMILESO=[N+]([O-])c1ccc(Cc2c3[n+](cc4c5c(ccc24)OCO5)CCc2cc4c(cc2-3)OCO4)cc1
InChIInChI=1S/C26H19N2O6/c29-28(30)17-3-1-15(2-4-17)9-20-18-5-6-22-26(34-14-31-22)21(18)12-27-8-7-16-10-23-24(33-13-32-23)11-19(16)25(20)27/h1-6,10-12H,7-9,13-14H2/q+1
InChIKeyMKAACFCPRZDIAT-UHFFFAOYSA-N
MW455.45 g/mol
LogP4.31
Rot. Bonds3

About 24-[(4-nitrophenyl)methyl]-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene

24-[(4-nitrophenyl)methyl]-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene (PubChem CID 118713481) has the molecular formula C26H19N2O6+ and a molecular weight of 455.45 g/mol. Its IUPAC name is 24-[(4-nitrophenyl)methyl]-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene.

Molecular Properties

Compound Name24-[(4-nitrophenyl)methyl]-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene
PubChem CID118713481
Molecular FormulaC26H19N2O6+
Molecular Weight455.45 g/mol
Exact Mass455.12
IUPAC Name24-[(4-nitrophenyl)methyl]-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene
SMILESO=[N+]([O-])c1ccc(Cc2c3[n+](cc4c5c(ccc24)OCO5)CCc2cc4c(cc2-3)OCO4)cc1
InChIInChI=1S/C26H19N2O6/c29-28(30)17-3-1-15(2-4-17)9-20-18-5-6-22-26(34-14-31-22)21(18)12-27-8-7-16-10-23-24(33-13-32-23)11-19(16)25(20)27/h1-6,10-12H,7-9,13-14H2/q+1
InChIKeyMKAACFCPRZDIAT-UHFFFAOYSA-N
XLogP4.31
TPSA83.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] acetate chloride
CID 52943114
propan-2-yl 4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)methyl]benzoate
CID 71612318
16-ethoxy-21-ethyl-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 10429737
17-methoxy-N-[2-(4-nitrophenyl)ethyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-amine chloride
CID 56933490
16-[(4-tert-butylphenyl)methoxy]-17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride
CID 52946664
methyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate
CID 10206519
4-amino-2-(4-nitrophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile
CID 7642868
4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)methoxymethyl]-N,N-dimethylaniline
CID 50899796
16,17-dimethoxy-21-[2-(5-nitro-1H-indol-2-yl)phenyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide
CID 46898005
17-methoxy-16-[4-(4-nitrophenoxy)butoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide
CID 46906658
ethyl 4-[2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)ethyl]benzoate
CID 50898818
21-[2-[(4-chlorophenyl)methoxy]ethyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 50898417

Frequently Asked Questions

What is the IUPAC name of 24-[(4-nitrophenyl)methyl]-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene?
The IUPAC name of 24-[(4-nitrophenyl)methyl]-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene (CID 118713481) is 24-[(4-nitrophenyl)methyl]-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene.
What is the SMILES notation for 24-[(4-nitrophenyl)methyl]-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene?
The canonical SMILES for 24-[(4-nitrophenyl)methyl]-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene is O=[N+]([O-])c1ccc(Cc2c3[n+](cc4c5c(ccc24)OCO5)CCc2cc4c(cc2-3)OCO4)cc1.
What is the InChIKey of 24-[(4-nitrophenyl)methyl]-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene?
The InChIKey is MKAACFCPRZDIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N2O6/c29-28(30)17-3-1-15(2-4-17)9-20-18-5-6-22-26(34-14-31-22)21(18)12-27-8-7-16-10-23-24(33-13-32-23)11-19(16)25(20)27/h1-6,10-12H,7-9,13-14H2/q+1.
What are the key properties of 24-[(4-nitrophenyl)methyl]-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene?
24-[(4-nitrophenyl)methyl]-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene has a molecular weight of 455.45 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 24-[(4-nitrophenyl)methyl]-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene is sourced from PubChem (CID 118713481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).