1-[1-(4-carbamoylpyridin-1-ium-1-yl)-4-[3-fluoro-4-(nitrosomethyl)pyridin-1-ium-1-yl]-4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxamide

C32H33FN8O4+4 — CID 90868623

IUPAC1-[1-(4-carbamoylpyridin-1-ium-1-yl)-4-[3-fluoro-4-(nitrosomethyl)pyridin-1-ium-1-yl]-4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxamide
SMILESCC=CCC(C=CC([n+]1ccc(C(N)=O)cc1)[n+]1ccc(C(N)=O)cc1)([n+]1ccc(CN=O)cc1)[n+]1ccc(CN=O)c(F)c1
InChIInChI=1S/C32H31FN8O4/c1-2-3-12-32(40-18-5-24(6-19-40)21-36-44,41-20-11-27(22-37-45)28(33)23-41)13-4-29(38-14-7-25(8-15-38)30(34)42)39-16-9-26(10-17-39)31(35)43/h2-11,13-20,23,29H,12,21-22H2,1H3,(H2-2,34,35,42,43)/q+2/p+2
InChIKeyJVSDGSVQHBNYSL-UHFFFAOYSA-P
MW612.67 g/mol
LogP2.18
Rot. Bonds14

About 1-[1-(4-carbamoylpyridin-1-ium-1-yl)-4-[3-fluoro-4-(nitrosomethyl)pyridin-1-ium-1-yl]-4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxamide

1-[1-(4-carbamoylpyridin-1-ium-1-yl)-4-[3-fluoro-4-(nitrosomethyl)pyridin-1-ium-1-yl]-4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxamide (PubChem CID 90868623) has the molecular formula C32H33FN8O4+4 and a molecular weight of 612.67 g/mol. Its IUPAC name is 1-[1-(4-carbamoylpyridin-1-ium-1-yl)-4-[3-fluoro-4-(nitrosomethyl)pyridin-1-ium-1-yl]-4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[1-(4-carbamoylpyridin-1-ium-1-yl)-4-[3-fluoro-4-(nitrosomethyl)pyridin-1-ium-1-yl]-4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxamide
PubChem CID90868623
Molecular FormulaC32H33FN8O4+4
Molecular Weight612.67 g/mol
Exact Mass612.26
IUPAC Name1-[1-(4-carbamoylpyridin-1-ium-1-yl)-4-[3-fluoro-4-(nitrosomethyl)pyridin-1-ium-1-yl]-4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxamide
SMILESCC=CCC(C=CC([n+]1ccc(C(N)=O)cc1)[n+]1ccc(C(N)=O)cc1)([n+]1ccc(CN=O)cc1)[n+]1ccc(CN=O)c(F)c1
InChIInChI=1S/C32H31FN8O4/c1-2-3-12-32(40-18-5-24(6-19-40)21-36-44,41-20-11-27(22-37-45)28(33)23-41)13-4-29(38-14-7-25(8-15-38)30(34)42)39-16-9-26(10-17-39)31(35)43/h2-11,13-20,23,29H,12,21-22H2,1H3,(H2-2,34,35,42,43)/q+2/p+2
InChIKeyJVSDGSVQHBNYSL-UHFFFAOYSA-P
XLogP2.18
TPSA160.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.67
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[1-(4-carbamoylpyridin-1-ium-1-yl)-4-[3-fluoro-4-(nitrosomethyl)pyridin-1-ium-1-yl]-4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxamide with MolForge

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Related Compounds

Disilver;tetrakis(pyridine-4-carboxamide);dinitrate
CID 139141413
1-[1,7-Bis[4-(nitrosomethyl)pyridin-1-ium-1-yl]-5-pyridin-1-ium-1-ylhept-2-en-4-yl]pyridin-1-ium-4-carboxamide
CID 91304072
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
Di-mu-acetato-bis[(acetato-kappa^2^O,O')bis(isonicotinamide-kappaN)copper(II)]
CID 139078443
(isonicotinamide) hydrate Form II
CID 139144309
bis(isonicotinamide)-silver(I)tetraflouroborate
CID 139145790
2-[[6-[Bis(4-carbamoyl-2-pyridinyl)amino]-2-pyridinyl]-(4-carbamoyl-2-pyridinyl)amino]pyridine-4-carboxamide
CID 140084363
2-[[2,6-Bis[bis(4-carbamoyl-2-pyridinyl)amino]-4-pyridinyl]-(4-carbamoyl-2-pyridinyl)amino]pyridine-4-carboxamide
CID 140098523
2,5-Difluoropyridine-4-carboxamide;2,6-difluoropyridine-4-carboxamide;ethane;2,3,6-trifluoropyridine-4-carboxamide
CID 155779031
bis(1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide);methyl sulfite;dichloride
CID 172936017
chloro(chloromethoxy)methane;1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;pyridine-4-carboxamide;(NE)-N-(pyridin-2-ylmethylidene)hydroxylamine;dichloride
CID 172966368
N-[2-[3-[2-[bis[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]propanoylamino]ethyl]pyridine-4-carboxamide
CID 101384559

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-carbamoylpyridin-1-ium-1-yl)-4-[3-fluoro-4-(nitrosomethyl)pyridin-1-ium-1-yl]-4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-[1-(4-carbamoylpyridin-1-ium-1-yl)-4-[3-fluoro-4-(nitrosomethyl)pyridin-1-ium-1-yl]-4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxamide (CID 90868623) is 1-[1-(4-carbamoylpyridin-1-ium-1-yl)-4-[3-fluoro-4-(nitrosomethyl)pyridin-1-ium-1-yl]-4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[1-(4-carbamoylpyridin-1-ium-1-yl)-4-[3-fluoro-4-(nitrosomethyl)pyridin-1-ium-1-yl]-4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-[1-(4-carbamoylpyridin-1-ium-1-yl)-4-[3-fluoro-4-(nitrosomethyl)pyridin-1-ium-1-yl]-4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxamide is CC=CCC(C=CC([n+]1ccc(C(N)=O)cc1)[n+]1ccc(C(N)=O)cc1)([n+]1ccc(CN=O)cc1)[n+]1ccc(CN=O)c(F)c1.
What is the InChIKey of 1-[1-(4-carbamoylpyridin-1-ium-1-yl)-4-[3-fluoro-4-(nitrosomethyl)pyridin-1-ium-1-yl]-4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxamide?
The InChIKey is JVSDGSVQHBNYSL-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H31FN8O4/c1-2-3-12-32(40-18-5-24(6-19-40)21-36-44,41-20-11-27(22-37-45)28(33)23-41)13-4-29(38-14-7-25(8-15-38)30(34)42)39-16-9-26(10-17-39)31(35)43/h2-11,13-20,23,29H,12,21-22H2,1H3,(H2-2,34,35,42,43)/q+2/p+2.
What are the key properties of 1-[1-(4-carbamoylpyridin-1-ium-1-yl)-4-[3-fluoro-4-(nitrosomethyl)pyridin-1-ium-1-yl]-4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxamide?
1-[1-(4-carbamoylpyridin-1-ium-1-yl)-4-[3-fluoro-4-(nitrosomethyl)pyridin-1-ium-1-yl]-4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxamide has a molecular weight of 612.67 g/mol, XLogP of 2.18, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-carbamoylpyridin-1-ium-1-yl)-4-[3-fluoro-4-(nitrosomethyl)pyridin-1-ium-1-yl]-4-[4-(nitrosomethyl)pyridin-1-ium-1-yl]octa-2,6-dienyl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 90868623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).