2-N,6-N-bis(2,3-dimethyl-1H-indol-7-yl)pyridine-2,6-dicarboxamide;tetrabutylazanium;chloride

C43H61ClN6O2 — CID 139179991

IUPAC2-N,6-N-bis(2,3-dimethyl-1H-indol-7-yl)pyridine-2,6-dicarboxamide;tetrabutylazanium;chloride
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cc1[nH]c2c(NC(=O)c3cccc(C(=O)Nc4cccc5c(C)c(C)[nH]c45)n3)cccc2c1C.[Cl-]
InChIInChI=1S/C27H25N5O2.C16H36N.ClH/c1-14-16(3)28-24-18(14)8-5-10-20(24)31-26(33)22-12-7-13-23(30-22)27(34)32-21-11-6-9-19-15(2)17(4)29-25(19)21;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-13,28-29H,1-4H3,(H,31,33)(H,32,34);5-16H2,1-4H3;1H/q;+1;/p-1
InChIKeyMXFBBTVAPZBRRY-UHFFFAOYSA-M
MW729.45 g/mol
LogP7.79
Rot. Bonds16

About 2-N,6-N-bis(2,3-dimethyl-1H-indol-7-yl)pyridine-2,6-dicarboxamide;tetrabutylazanium;chloride

2-N,6-N-bis(2,3-dimethyl-1H-indol-7-yl)pyridine-2,6-dicarboxamide;tetrabutylazanium;chloride (PubChem CID 139179991) has the molecular formula C43H61ClN6O2 and a molecular weight of 729.45 g/mol. Its IUPAC name is 2-N,6-N-bis(2,3-dimethyl-1H-indol-7-yl)pyridine-2,6-dicarboxamide;tetrabutylazanium;chloride.

Molecular Properties

Compound Name2-N,6-N-bis(2,3-dimethyl-1H-indol-7-yl)pyridine-2,6-dicarboxamide;tetrabutylazanium;chloride
PubChem CID139179991
Molecular FormulaC43H61ClN6O2
Molecular Weight729.45 g/mol
Exact Mass728.45
IUPAC Name2-N,6-N-bis(2,3-dimethyl-1H-indol-7-yl)pyridine-2,6-dicarboxamide;tetrabutylazanium;chloride
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cc1[nH]c2c(NC(=O)c3cccc(C(=O)Nc4cccc5c(C)c(C)[nH]c45)n3)cccc2c1C.[Cl-]
InChIInChI=1S/C27H25N5O2.C16H36N.ClH/c1-14-16(3)28-24-18(14)8-5-10-20(24)31-26(33)22-12-7-13-23(30-22)27(34)32-21-11-6-9-19-15(2)17(4)29-25(19)21;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-13,28-29H,1-4H3,(H,31,33)(H,32,34);5-16H2,1-4H3;1H/q;+1;/p-1
InChIKeyMXFBBTVAPZBRRY-UHFFFAOYSA-M
XLogP7.79
TPSA102.67 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.45
LogP ≤ 57.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-N,6-N-bis(2,3-dimethyl-1H-indol-7-yl)pyridine-2,6-dicarboxamide;tetrabutylazanium;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis(2,3-dimethyl-1H-indol-7-yl)pyridine-2,6-dicarboxamide;tetrabutylazanium;chloride?
The IUPAC name of 2-N,6-N-bis(2,3-dimethyl-1H-indol-7-yl)pyridine-2,6-dicarboxamide;tetrabutylazanium;chloride (CID 139179991) is 2-N,6-N-bis(2,3-dimethyl-1H-indol-7-yl)pyridine-2,6-dicarboxamide;tetrabutylazanium;chloride.
What is the SMILES notation for 2-N,6-N-bis(2,3-dimethyl-1H-indol-7-yl)pyridine-2,6-dicarboxamide;tetrabutylazanium;chloride?
The canonical SMILES for 2-N,6-N-bis(2,3-dimethyl-1H-indol-7-yl)pyridine-2,6-dicarboxamide;tetrabutylazanium;chloride is CCCC[N+](CCCC)(CCCC)CCCC.Cc1[nH]c2c(NC(=O)c3cccc(C(=O)Nc4cccc5c(C)c(C)[nH]c45)n3)cccc2c1C.[Cl-].
What is the InChIKey of 2-N,6-N-bis(2,3-dimethyl-1H-indol-7-yl)pyridine-2,6-dicarboxamide;tetrabutylazanium;chloride?
The InChIKey is MXFBBTVAPZBRRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25N5O2.C16H36N.ClH/c1-14-16(3)28-24-18(14)8-5-10-20(24)31-26(33)22-12-7-13-23(30-22)27(34)32-21-11-6-9-19-15(2)17(4)29-25(19)21;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-13,28-29H,1-4H3,(H,31,33)(H,32,34);5-16H2,1-4H3;1H/q;+1;/p-1.
What are the key properties of 2-N,6-N-bis(2,3-dimethyl-1H-indol-7-yl)pyridine-2,6-dicarboxamide;tetrabutylazanium;chloride?
2-N,6-N-bis(2,3-dimethyl-1H-indol-7-yl)pyridine-2,6-dicarboxamide;tetrabutylazanium;chloride has a molecular weight of 729.45 g/mol, XLogP of 7.79, 16 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis(2,3-dimethyl-1H-indol-7-yl)pyridine-2,6-dicarboxamide;tetrabutylazanium;chloride is sourced from PubChem (CID 139179991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).