1-[4-(4-acetylpyridin-1-ium-1-yl)-1,4-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxylic acid

C33H34N6O5+4 — CID 91545600

IUPAC1-[4-(4-acetylpyridin-1-ium-1-yl)-1,4-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxylic acid
SMILESCC=CCC(C=CC([n+]1ccc(CN=O)cc1)[n+]1ccc(C(=O)O)cc1)([n+]1ccc(CN=O)cc1)[n+]1ccc(C(C)=O)cc1
InChIInChI=1S/C33H33N6O5/c1-3-4-14-33(38-20-8-28(9-21-38)25-35-44,39-22-12-29(13-23-39)26(2)40)15-5-31(36-16-6-27(7-17-36)24-34-43)37-18-10-30(11-19-37)32(41)42/h3-13,15-23,31H,14,24-25H2,1-2H3/q+3/p+1
InChIKeyKQEJKGHYLJUADQ-UHFFFAOYSA-O
MW594.67 g/mol
LogP3.74
Rot. Bonds14

About 1-[4-(4-acetylpyridin-1-ium-1-yl)-1,4-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxylic acid

1-[4-(4-acetylpyridin-1-ium-1-yl)-1,4-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxylic acid (PubChem CID 91545600) has the molecular formula C33H34N6O5+4 and a molecular weight of 594.67 g/mol. Its IUPAC name is 1-[4-(4-acetylpyridin-1-ium-1-yl)-1,4-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-acetylpyridin-1-ium-1-yl)-1,4-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxylic acid
PubChem CID91545600
Molecular FormulaC33H34N6O5+4
Molecular Weight594.67 g/mol
Exact Mass594.26
IUPAC Name1-[4-(4-acetylpyridin-1-ium-1-yl)-1,4-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxylic acid
SMILESCC=CCC(C=CC([n+]1ccc(CN=O)cc1)[n+]1ccc(C(=O)O)cc1)([n+]1ccc(CN=O)cc1)[n+]1ccc(C(C)=O)cc1
InChIInChI=1S/C33H33N6O5/c1-3-4-14-33(38-20-8-28(9-21-38)25-35-44,39-22-12-29(13-23-39)26(2)40)15-5-31(36-16-6-27(7-17-36)24-34-43)37-18-10-30(11-19-37)32(41)42/h3-13,15-23,31H,14,24-25H2,1-2H3/q+3/p+1
InChIKeyKQEJKGHYLJUADQ-UHFFFAOYSA-O
XLogP3.74
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylpyridin-1-ium-1-yl)-1,4-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxylic acid?
The IUPAC name of 1-[4-(4-acetylpyridin-1-ium-1-yl)-1,4-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxylic acid (CID 91545600) is 1-[4-(4-acetylpyridin-1-ium-1-yl)-1,4-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-[4-(4-acetylpyridin-1-ium-1-yl)-1,4-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-[4-(4-acetylpyridin-1-ium-1-yl)-1,4-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxylic acid is CC=CCC(C=CC([n+]1ccc(CN=O)cc1)[n+]1ccc(C(=O)O)cc1)([n+]1ccc(CN=O)cc1)[n+]1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-(4-acetylpyridin-1-ium-1-yl)-1,4-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxylic acid?
The InChIKey is KQEJKGHYLJUADQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H33N6O5/c1-3-4-14-33(38-20-8-28(9-21-38)25-35-44,39-22-12-29(13-23-39)26(2)40)15-5-31(36-16-6-27(7-17-36)24-34-43)37-18-10-30(11-19-37)32(41)42/h3-13,15-23,31H,14,24-25H2,1-2H3/q+3/p+1.
What are the key properties of 1-[4-(4-acetylpyridin-1-ium-1-yl)-1,4-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxylic acid?
1-[4-(4-acetylpyridin-1-ium-1-yl)-1,4-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxylic acid has a molecular weight of 594.67 g/mol, XLogP of 3.74, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylpyridin-1-ium-1-yl)-1,4-bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxylic acid is sourced from PubChem (CID 91545600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).