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-octaen-18-one

C28H25N5O5+2 — CID 158215587

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-octaen-18-one
SMILESO=C1c2cccc[n+]2C23N(CCC(c4cc(CO)c(CO)cc4[N+](=O)[O-])N12)Cc1cc2ccccc2c[n+]13
InChIInChI=1S/C28H25N5O5/c34-16-20-12-23(26(33(37)38)13-21(20)17-35)24-8-10-29-15-22-11-18-5-1-2-6-19(18)14-31(22)28(29)30-9-4-3-7-25(30)27(36)32(24)28/h1-7,9,11-14,24,34-35H,8,10,15-17H2/q+2
InChIKeyKCFQGNMDGPZLOI-UHFFFAOYSA-N
MW511.54 g/mol
LogP1.84
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-octaen-18-one

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-octaen-18-one (PubChem CID 158215587) has the molecular formula C28H25N5O5+2 and a molecular weight of 511.54 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-octaen-18-one.

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-octaen-18-one
PubChem CID158215587
Molecular FormulaC28H25N5O5+2
Molecular Weight511.54 g/mol
Exact Mass511.18
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-octaen-18-one
SMILESO=C1c2cccc[n+]2C23N(CCC(c4cc(CO)c(CO)cc4[N+](=O)[O-])N12)Cc1cc2ccccc2c[n+]13
InChIInChI=1S/C28H25N5O5/c34-16-20-12-23(26(33(37)38)13-21(20)17-35)24-8-10-29-15-22-11-18-5-1-2-6-19(18)14-31(22)28(29)30-9-4-3-7-25(30)27(36)32(24)28/h1-7,9,11-14,24,34-35H,8,10,15-17H2/q+2
InChIKeyKCFQGNMDGPZLOI-UHFFFAOYSA-N
XLogP1.84
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 51.84
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'}

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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-octaen-18-one?
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-octaen-18-one (CID 158215587) 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-octaen-18-one.
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-octaen-18-one?
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-octaen-18-one is O=C1c2cccc[n+]2C23N(CCC(c4cc(CO)c(CO)cc4[N+](=O)[O-])N12)Cc1cc2ccccc2c[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-octaen-18-one?
The InChIKey is KCFQGNMDGPZLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O5/c34-16-20-12-23(26(33(37)38)13-21(20)17-35)24-8-10-29-15-22-11-18-5-1-2-6-19(18)14-31(22)28(29)30-9-4-3-7-25(30)27(36)32(24)28/h1-7,9,11-14,24,34-35H,8,10,15-17H2/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-octaen-18-one?
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-octaen-18-one has a molecular weight of 511.54 g/mol, XLogP of 1.84, 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-octaen-18-one is sourced from PubChem (CID 158215587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).