19-hydroxy-11-imino-22-nitro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,12,14,16(24),19,21,25-decaene-6,8,17-trione

C40H42N4O6 — CID 177477865

IUPAC19-hydroxy-11-imino-22-nitro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,12,14,16(24),19,21,25-decaene-6,8,17-trione
SMILES[H]/N=c1\cc2c(=O)n(CCCCCCCC)c(=O)c3ccc4c(c3-2)c1c1ccc2c(=O)n(CCCCCCCC)c(O)c3cc([N+](=O)[O-])c4c1c32
InChIInChI=1S/C40H42N4O6/c1-3-5-7-9-11-13-19-42-37(45)25-18-16-24-34-30(44(49)50)22-28-32-26(38(46)43(40(28)48)20-14-12-10-8-6-4-2)17-15-23(36(32)34)33-29(41)21-27(39(42)47)31(25)35(24)33/h15-18,21-22,41,48H,3-14,19-20H2,1-2H3/b41-29+
InChIKeyWRKXHBTXSMXCPL-MLYMZAKTSA-N
MW674.80 g/mol
LogP8.37
Rot. Bonds15

About 19-hydroxy-11-imino-22-nitro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,12,14,16(24),19,21,25-decaene-6,8,17-trione

19-hydroxy-11-imino-22-nitro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,12,14,16(24),19,21,25-decaene-6,8,17-trione (PubChem CID 177477865) has the molecular formula C40H42N4O6 and a molecular weight of 674.80 g/mol. Its IUPAC name is 19-hydroxy-11-imino-22-nitro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,12,14,16(24),19,21,25-decaene-6,8,17-trione.

Molecular Properties

Compound Name19-hydroxy-11-imino-22-nitro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,12,14,16(24),19,21,25-decaene-6,8,17-trione
PubChem CID177477865
Molecular FormulaC40H42N4O6
Molecular Weight674.80 g/mol
Exact Mass674.31
IUPAC Name19-hydroxy-11-imino-22-nitro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,12,14,16(24),19,21,25-decaene-6,8,17-trione
SMILES[H]/N=c1\cc2c(=O)n(CCCCCCCC)c(=O)c3ccc4c(c3-2)c1c1ccc2c(=O)n(CCCCCCCC)c(O)c3cc([N+](=O)[O-])c4c1c32
InChIInChI=1S/C40H42N4O6/c1-3-5-7-9-11-13-19-42-37(45)25-18-16-24-34-30(44(49)50)22-28-32-26(38(46)43(40(28)48)20-14-12-10-8-6-4-2)17-15-23(36(32)34)33-29(41)21-27(39(42)47)31(25)35(24)33/h15-18,21-22,41,48H,3-14,19-20H2,1-2H3/b41-29+
InChIKeyWRKXHBTXSMXCPL-MLYMZAKTSA-N
XLogP8.37
TPSA148.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-hydroxy-11-imino-22-nitro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,12,14,16(24),19,21,25-decaene-6,8,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-hydroxy-11-imino-22-nitro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,12,14,16(24),19,21,25-decaene-6,8,17-trione?
The IUPAC name of 19-hydroxy-11-imino-22-nitro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,12,14,16(24),19,21,25-decaene-6,8,17-trione (CID 177477865) is 19-hydroxy-11-imino-22-nitro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,12,14,16(24),19,21,25-decaene-6,8,17-trione.
What is the SMILES notation for 19-hydroxy-11-imino-22-nitro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,12,14,16(24),19,21,25-decaene-6,8,17-trione?
The canonical SMILES for 19-hydroxy-11-imino-22-nitro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,12,14,16(24),19,21,25-decaene-6,8,17-trione is [H]/N=c1\cc2c(=O)n(CCCCCCCC)c(=O)c3ccc4c(c3-2)c1c1ccc2c(=O)n(CCCCCCCC)c(O)c3cc([N+](=O)[O-])c4c1c32.
What is the InChIKey of 19-hydroxy-11-imino-22-nitro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,12,14,16(24),19,21,25-decaene-6,8,17-trione?
The InChIKey is WRKXHBTXSMXCPL-MLYMZAKTSA-N. The full InChI is InChI=1S/C40H42N4O6/c1-3-5-7-9-11-13-19-42-37(45)25-18-16-24-34-30(44(49)50)22-28-32-26(38(46)43(40(28)48)20-14-12-10-8-6-4-2)17-15-23(36(32)34)33-29(41)21-27(39(42)47)31(25)35(24)33/h15-18,21-22,41,48H,3-14,19-20H2,1-2H3/b41-29+.
What are the key properties of 19-hydroxy-11-imino-22-nitro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,12,14,16(24),19,21,25-decaene-6,8,17-trione?
19-hydroxy-11-imino-22-nitro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,12,14,16(24),19,21,25-decaene-6,8,17-trione has a molecular weight of 674.80 g/mol, XLogP of 8.37, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 19-hydroxy-11-imino-22-nitro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,12,14,16(24),19,21,25-decaene-6,8,17-trione is sourced from PubChem (CID 177477865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).