16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaene-14,18-dione

C28H23N5O6+2 — CID 58370731

IUPAC16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaene-14,18-dione
SMILESO=C1CC(c2cc(CO)c(CO)cc2[N+](=O)[O-])N2C(=O)c3cccc[n+]3C23N1Cc1cc2ccccc2c[n+]13
InChIInChI=1S/C28H23N5O6/c34-15-19-10-22(25(33(38)39)11-20(19)16-35)24-12-26(36)31-14-21-9-17-5-1-2-6-18(17)13-30(21)28(31)29-8-4-3-7-23(29)27(37)32(24)28/h1-11,13,24,34-35H,12,14-16H2/q+2
InChIKeyKTOJKTXZGOGSDX-UHFFFAOYSA-N
MW525.52 g/mol
LogP1.37
Rot. Bonds4

About 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaene-14,18-dione

16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaene-14,18-dione (PubChem CID 58370731) has the molecular formula C28H23N5O6+2 and a molecular weight of 525.52 g/mol. Its IUPAC name is 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaene-14,18-dione.

Molecular Properties

Compound Name16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaene-14,18-dione
PubChem CID58370731
Molecular FormulaC28H23N5O6+2
Molecular Weight525.52 g/mol
Exact Mass525.16
IUPAC Name16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaene-14,18-dione
SMILESO=C1CC(c2cc(CO)c(CO)cc2[N+](=O)[O-])N2C(=O)c3cccc[n+]3C23N1Cc1cc2ccccc2c[n+]13
InChIInChI=1S/C28H23N5O6/c34-15-19-10-22(25(33(38)39)11-20(19)16-35)24-12-26(36)31-14-21-9-17-5-1-2-6-18(17)13-30(21)28(31)29-8-4-3-7-23(29)27(37)32(24)28/h1-11,13,24,34-35H,12,14-16H2/q+2
InChIKeyKTOJKTXZGOGSDX-UHFFFAOYSA-N
XLogP1.37
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 51.37
H-Bond Donors ≤ 52
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'}

Analyze 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaene-14,18-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaene-14,18-dione?
The IUPAC name of 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaene-14,18-dione (CID 58370731) is 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaene-14,18-dione.
What is the SMILES notation for 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaene-14,18-dione?
The canonical SMILES for 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaene-14,18-dione is O=C1CC(c2cc(CO)c(CO)cc2[N+](=O)[O-])N2C(=O)c3cccc[n+]3C23N1Cc1cc2ccccc2c[n+]13.
What is the InChIKey of 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaene-14,18-dione?
The InChIKey is KTOJKTXZGOGSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O6/c34-15-19-10-22(25(33(38)39)11-20(19)16-35)24-12-26(36)31-14-21-9-17-5-1-2-6-18(17)13-30(21)28(31)29-8-4-3-7-23(29)27(37)32(24)28/h1-11,13,24,34-35H,12,14-16H2/q+2.
What are the key properties of 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaene-14,18-dione?
16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaene-14,18-dione has a molecular weight of 525.52 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaene-14,18-dione is sourced from PubChem (CID 58370731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).