disodium;deuterioethyne;formaldehyde;hydride;iodomethane;1-methyl-5-nitroindole;5-nitro-1H-indole;5-nitroindole-1-carbaldehyde;(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-nitroindol-1-yl)methyl pyridine-3-carboxylate;pyridine-3-carboxylic acid;hydroxide

C67H59IN13Na2O19+ — CID 160588724

IUPACdisodium;deuterioethyne;formaldehyde;hydride;iodomethane;1-methyl-5-nitroindole;5-nitro-1H-indole;5-nitroindole-1-carbaldehyde;(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-nitroindol-1-yl)methyl pyridine-3-carboxylate;pyridine-3-carboxylic acid;hydroxide
SMILESC=O.CI.C[n+]1cccc(C(=O)OCn2ccc3cc([N+](=O)[O-])ccc32)c1.Cn1ccc2cc([N+](=O)[O-])ccc21.O=C(O)c1cccnc1.O=C(OCn1ccc2cc([N+](=O)[O-])ccc21)c1cccnc1.O=Cn1ccc2cc([N+](=O)[O-])ccc21.O=[N+]([O-])c1ccc2[nH]ccc2c1.[2H]C#C.[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C16H14N3O4.C15H11N3O4.C9H6N2O3.C9H8N2O2.C8H6N2O2.C6H5NO2.C2H2.CH3I.CH2O.2Na.H2O.H/c1-17-7-2-3-13(10-17)16(20)23-11-18-8-6-12-9-14(19(21)22)4-5-15(12)18;19-15(12-2-1-6-16-9-12)22-10-17-7-5-11-8-13(18(20)21)3-4-14(11)17;12-6-10-4-3-7-5-8(11(13)14)1-2-9(7)10;1-10-5-4-7-6-8(11(12)13)2-3-9(7)10;11-10(12)7-1-2-8-6(5-7)3-4-9-8;8-6(9)5-2-1-3-7-4-5;3*1-2;;;;/h2-10H,11H2,1H3;1-9H,10H2;1-6H;2-6H,1H3;1-5,9H;1-4H,(H,8,9);1-2H;1H3;1H2;;;1H2;/q+1;;;;;;;;;2*+1;;-1/p-1/i;;;;;;1D;;;;;;
InChIKeyNQQHALKHGJFMEC-KJPPYSQNSA-M
MW1524.17 g/mol
LogP6.54
Rot. Bonds13

About disodium;deuterioethyne;formaldehyde;hydride;iodomethane;1-methyl-5-nitroindole;5-nitro-1H-indole;5-nitroindole-1-carbaldehyde;(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-nitroindol-1-yl)methyl pyridine-3-carboxylate;pyridine-3-carboxylic acid;hydroxide

disodium;deuterioethyne;formaldehyde;hydride;iodomethane;1-methyl-5-nitroindole;5-nitro-1H-indole;5-nitroindole-1-carbaldehyde;(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-nitroindol-1-yl)methyl pyridine-3-carboxylate;pyridine-3-carboxylic acid;hydroxide (PubChem CID 160588724) has the molecular formula C67H59IN13Na2O19+ and a molecular weight of 1524.17 g/mol. Its IUPAC name is disodium;deuterioethyne;formaldehyde;hydride;iodomethane;1-methyl-5-nitroindole;5-nitro-1H-indole;5-nitroindole-1-carbaldehyde;(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-nitroindol-1-yl)methyl pyridine-3-carboxylate;pyridine-3-carboxylic acid;hydroxide.

Molecular Properties

Compound Namedisodium;deuterioethyne;formaldehyde;hydride;iodomethane;1-methyl-5-nitroindole;5-nitro-1H-indole;5-nitroindole-1-carbaldehyde;(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-nitroindol-1-yl)methyl pyridine-3-carboxylate;pyridine-3-carboxylic acid;hydroxide
PubChem CID160588724
Molecular FormulaC67H59IN13Na2O19+
Molecular Weight1524.17 g/mol
Exact Mass1523.29
IUPAC Namedisodium;deuterioethyne;formaldehyde;hydride;iodomethane;1-methyl-5-nitroindole;5-nitro-1H-indole;5-nitroindole-1-carbaldehyde;(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-nitroindol-1-yl)methyl pyridine-3-carboxylate;pyridine-3-carboxylic acid;hydroxide
SMILESC=O.CI.C[n+]1cccc(C(=O)OCn2ccc3cc([N+](=O)[O-])ccc32)c1.Cn1ccc2cc([N+](=O)[O-])ccc21.O=C(O)c1cccnc1.O=C(OCn1ccc2cc([N+](=O)[O-])ccc21)c1cccnc1.O=Cn1ccc2cc([N+](=O)[O-])ccc21.O=[N+]([O-])c1ccc2[nH]ccc2c1.[2H]C#C.[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C16H14N3O4.C15H11N3O4.C9H6N2O3.C9H8N2O2.C8H6N2O2.C6H5NO2.C2H2.CH3I.CH2O.2Na.H2O.H/c1-17-7-2-3-13(10-17)16(20)23-11-18-8-6-12-9-14(19(21)22)4-5-15(12)18;19-15(12-2-1-6-16-9-12)22-10-17-7-5-11-8-13(18(20)21)3-4-14(11)17;12-6-10-4-3-7-5-8(11(13)14)1-2-9(7)10;1-10-5-4-7-6-8(11(12)13)2-3-9(7)10;11-10(12)7-1-2-8-6(5-7)3-4-9-8;8-6(9)5-2-1-3-7-4-5;3*1-2;;;;/h2-10H,11H2,1H3;1-9H,10H2;1-6H;2-6H,1H3;1-5,9H;1-4H,(H,8,9);1-2H;1H3;1H2;;;1H2;/q+1;;;;;;;;;2*+1;;-1/p-1/i;;;;;;1D;;;;;;
InChIKeyNQQHALKHGJFMEC-KJPPYSQNSA-M
XLogP6.54
TPSA434.91 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001524.17
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze disodium;deuterioethyne;formaldehyde;hydride;iodomethane;1-methyl-5-nitroindole;5-nitro-1H-indole;5-nitroindole-1-carbaldehyde;(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-nitroindol-1-yl)methyl pyridine-3-carboxylate;pyridine-3-carboxylic acid;hydroxide with MolForge

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Related Compounds

2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-iodo-4-(trifluoromethyl)benzene;1-(2-methoxyethyl)-5-nitroindole;1-(2-methoxyethyl)-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]indol-5-amine)
CID 157924951
2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;bis(N-[[6-(difluoromethyl)-5-[2-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-methylpropanamide);1-iodo-4-(trifluoromethyl)benzene;1-methyl-5-nitroindole;1-methyl-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine)
CID 158468212
Bis(2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carbonyl chloride);2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole;1-ethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-ethyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine);1-iodo-4-(trifluoromethyl)benzene
CID 159890295

Frequently Asked Questions

What is the IUPAC name of disodium;deuterioethyne;formaldehyde;hydride;iodomethane;1-methyl-5-nitroindole;5-nitro-1H-indole;5-nitroindole-1-carbaldehyde;(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-nitroindol-1-yl)methyl pyridine-3-carboxylate;pyridine-3-carboxylic acid;hydroxide?
The IUPAC name of disodium;deuterioethyne;formaldehyde;hydride;iodomethane;1-methyl-5-nitroindole;5-nitro-1H-indole;5-nitroindole-1-carbaldehyde;(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-nitroindol-1-yl)methyl pyridine-3-carboxylate;pyridine-3-carboxylic acid;hydroxide (CID 160588724) is disodium;deuterioethyne;formaldehyde;hydride;iodomethane;1-methyl-5-nitroindole;5-nitro-1H-indole;5-nitroindole-1-carbaldehyde;(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-nitroindol-1-yl)methyl pyridine-3-carboxylate;pyridine-3-carboxylic acid;hydroxide.
What is the SMILES notation for disodium;deuterioethyne;formaldehyde;hydride;iodomethane;1-methyl-5-nitroindole;5-nitro-1H-indole;5-nitroindole-1-carbaldehyde;(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-nitroindol-1-yl)methyl pyridine-3-carboxylate;pyridine-3-carboxylic acid;hydroxide?
The canonical SMILES for disodium;deuterioethyne;formaldehyde;hydride;iodomethane;1-methyl-5-nitroindole;5-nitro-1H-indole;5-nitroindole-1-carbaldehyde;(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-nitroindol-1-yl)methyl pyridine-3-carboxylate;pyridine-3-carboxylic acid;hydroxide is C=O.CI.C[n+]1cccc(C(=O)OCn2ccc3cc([N+](=O)[O-])ccc32)c1.Cn1ccc2cc([N+](=O)[O-])ccc21.O=C(O)c1cccnc1.O=C(OCn1ccc2cc([N+](=O)[O-])ccc21)c1cccnc1.O=Cn1ccc2cc([N+](=O)[O-])ccc21.O=[N+]([O-])c1ccc2[nH]ccc2c1.[2H]C#C.[H-].[Na+].[Na+].[OH-].
What is the InChIKey of disodium;deuterioethyne;formaldehyde;hydride;iodomethane;1-methyl-5-nitroindole;5-nitro-1H-indole;5-nitroindole-1-carbaldehyde;(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-nitroindol-1-yl)methyl pyridine-3-carboxylate;pyridine-3-carboxylic acid;hydroxide?
The InChIKey is NQQHALKHGJFMEC-KJPPYSQNSA-M. The full InChI is InChI=1S/C16H14N3O4.C15H11N3O4.C9H6N2O3.C9H8N2O2.C8H6N2O2.C6H5NO2.C2H2.CH3I.CH2O.2Na.H2O.H/c1-17-7-2-3-13(10-17)16(20)23-11-18-8-6-12-9-14(19(21)22)4-5-15(12)18;19-15(12-2-1-6-16-9-12)22-10-17-7-5-11-8-13(18(20)21)3-4-14(11)17;12-6-10-4-3-7-5-8(11(13)14)1-2-9(7)10;1-10-5-4-7-6-8(11(12)13)2-3-9(7)10;11-10(12)7-1-2-8-6(5-7)3-4-9-8;8-6(9)5-2-1-3-7-4-5;3*1-2;;;;/h2-10H,11H2,1H3;1-9H,10H2;1-6H;2-6H,1H3;1-5,9H;1-4H,(H,8,9);1-2H;1H3;1H2;;;1H2;/q+1;;;;;;;;;2*+1;;-1/p-1/i;;;;;;1D;;;;;;.
What are the key properties of disodium;deuterioethyne;formaldehyde;hydride;iodomethane;1-methyl-5-nitroindole;5-nitro-1H-indole;5-nitroindole-1-carbaldehyde;(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-nitroindol-1-yl)methyl pyridine-3-carboxylate;pyridine-3-carboxylic acid;hydroxide?
disodium;deuterioethyne;formaldehyde;hydride;iodomethane;1-methyl-5-nitroindole;5-nitro-1H-indole;5-nitroindole-1-carbaldehyde;(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-nitroindol-1-yl)methyl pyridine-3-carboxylate;pyridine-3-carboxylic acid;hydroxide has a molecular weight of 1524.17 g/mol, XLogP of 6.54, 13 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;deuterioethyne;formaldehyde;hydride;iodomethane;1-methyl-5-nitroindole;5-nitro-1H-indole;5-nitroindole-1-carbaldehyde;(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-nitroindol-1-yl)methyl pyridine-3-carboxylate;pyridine-3-carboxylic acid;hydroxide is sourced from PubChem (CID 160588724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).