nitrous acid;3-[2,3,4,5,6-pentakis(3-oxopropyl)phenyl]propanal

C24H36N6O18 — CID 131700844

IUPACnitrous acid;3-[2,3,4,5,6-pentakis(3-oxopropyl)phenyl]propanal
SMILESO=CCCc1c(CCC=O)c(CCC=O)c(CCC=O)c(CCC=O)c1CCC=O.O=NO.O=NO.O=NO.O=NO.O=NO.O=NO
InChIInChI=1S/C24H30O6.6HNO2/c25-13-1-7-19-20(8-2-14-26)22(10-4-16-28)24(12-6-18-30)23(11-5-17-29)21(19)9-3-15-27;6*2-1-3/h13-18H,1-12H2;6*(H,2,3)
InChIKeyVYQBZMFBQUZANC-UHFFFAOYSA-N
MW696.58 g/mol
LogP3.33
Rot. Bonds18

About nitrous acid;3-[2,3,4,5,6-pentakis(3-oxopropyl)phenyl]propanal

nitrous acid;3-[2,3,4,5,6-pentakis(3-oxopropyl)phenyl]propanal (PubChem CID 131700844) has the molecular formula C24H36N6O18 and a molecular weight of 696.58 g/mol. Its IUPAC name is nitrous acid;3-[2,3,4,5,6-pentakis(3-oxopropyl)phenyl]propanal.

Molecular Properties

Compound Namenitrous acid;3-[2,3,4,5,6-pentakis(3-oxopropyl)phenyl]propanal
PubChem CID131700844
Molecular FormulaC24H36N6O18
Molecular Weight696.58 g/mol
Exact Mass696.21
IUPAC Namenitrous acid;3-[2,3,4,5,6-pentakis(3-oxopropyl)phenyl]propanal
SMILESO=CCCc1c(CCC=O)c(CCC=O)c(CCC=O)c(CCC=O)c1CCC=O.O=NO.O=NO.O=NO.O=NO.O=NO.O=NO
InChIInChI=1S/C24H30O6.6HNO2/c25-13-1-7-19-20(8-2-14-26)22(10-4-16-28)24(12-6-18-30)23(11-5-17-29)21(19)9-3-15-27;6*2-1-3/h13-18H,1-12H2;6*(H,2,3)
InChIKeyVYQBZMFBQUZANC-UHFFFAOYSA-N
XLogP3.33
TPSA400.38 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.58
LogP ≤ 53.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nitrous acid;3-[2,3,4,5,6-pentakis(3-oxopropyl)phenyl]propanal?
The IUPAC name of nitrous acid;3-[2,3,4,5,6-pentakis(3-oxopropyl)phenyl]propanal (CID 131700844) is nitrous acid;3-[2,3,4,5,6-pentakis(3-oxopropyl)phenyl]propanal.
What is the SMILES notation for nitrous acid;3-[2,3,4,5,6-pentakis(3-oxopropyl)phenyl]propanal?
The canonical SMILES for nitrous acid;3-[2,3,4,5,6-pentakis(3-oxopropyl)phenyl]propanal is O=CCCc1c(CCC=O)c(CCC=O)c(CCC=O)c(CCC=O)c1CCC=O.O=NO.O=NO.O=NO.O=NO.O=NO.O=NO.
What is the InChIKey of nitrous acid;3-[2,3,4,5,6-pentakis(3-oxopropyl)phenyl]propanal?
The InChIKey is VYQBZMFBQUZANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6.6HNO2/c25-13-1-7-19-20(8-2-14-26)22(10-4-16-28)24(12-6-18-30)23(11-5-17-29)21(19)9-3-15-27;6*2-1-3/h13-18H,1-12H2;6*(H,2,3).
What are the key properties of nitrous acid;3-[2,3,4,5,6-pentakis(3-oxopropyl)phenyl]propanal?
nitrous acid;3-[2,3,4,5,6-pentakis(3-oxopropyl)phenyl]propanal has a molecular weight of 696.58 g/mol, XLogP of 3.33, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for nitrous acid;3-[2,3,4,5,6-pentakis(3-oxopropyl)phenyl]propanal is sourced from PubChem (CID 131700844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).