2-[6-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-5-methyl-3-pyridinyl]-N-[6-(7-methyl-1-azoniabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3-pyridinyl]acetamide

C30H31N4O+ — CID 90982277

IUPAC2-[6-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-5-methyl-3-pyridinyl]-N-[6-(7-methyl-1-azoniabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3-pyridinyl]acetamide
SMILESCCC1=CC=C(c2ncc(CC(=O)Nc3ccc(-c4ccc5[n+](c4)C5C)nc3)cc2C)C=C(C)C1
InChIInChI=1S/C30H30N4O/c1-5-22-6-7-24(13-19(2)12-22)30-20(3)14-23(16-32-30)15-29(35)33-26-9-10-27(31-17-26)25-8-11-28-21(4)34(28)18-25/h6-11,13-14,16-18,21H,5,12,15H2,1-4H3/p+1
InChIKeyAGXPILNGHADMEQ-UHFFFAOYSA-O
MW463.61 g/mol
LogP5.91
Rot. Bonds6

About 2-[6-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-5-methyl-3-pyridinyl]-N-[6-(7-methyl-1-azoniabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3-pyridinyl]acetamide

2-[6-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-5-methyl-3-pyridinyl]-N-[6-(7-methyl-1-azoniabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3-pyridinyl]acetamide (PubChem CID 90982277) has the molecular formula C30H31N4O+ and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-[6-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-5-methyl-3-pyridinyl]-N-[6-(7-methyl-1-azoniabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[6-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-5-methyl-3-pyridinyl]-N-[6-(7-methyl-1-azoniabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3-pyridinyl]acetamide
PubChem CID90982277
Molecular FormulaC30H31N4O+
Molecular Weight463.61 g/mol
Exact Mass463.25
IUPAC Name2-[6-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-5-methyl-3-pyridinyl]-N-[6-(7-methyl-1-azoniabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3-pyridinyl]acetamide
SMILESCCC1=CC=C(c2ncc(CC(=O)Nc3ccc(-c4ccc5[n+](c4)C5C)nc3)cc2C)C=C(C)C1
InChIInChI=1S/C30H30N4O/c1-5-22-6-7-24(13-19(2)12-22)30-20(3)14-23(16-32-30)15-29(35)33-26-9-10-27(31-17-26)25-8-11-28-21(4)34(28)18-25/h6-11,13-14,16-18,21H,5,12,15H2,1-4H3/p+1
InChIKeyAGXPILNGHADMEQ-UHFFFAOYSA-O
XLogP5.91
TPSA58.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.61
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[6-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-5-methyl-3-pyridinyl]-N-[6-(7-methyl-1-azoniabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-5-methyl-3-pyridinyl]-N-[6-(7-methyl-1-azoniabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[6-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-5-methyl-3-pyridinyl]-N-[6-(7-methyl-1-azoniabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3-pyridinyl]acetamide (CID 90982277) is 2-[6-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-5-methyl-3-pyridinyl]-N-[6-(7-methyl-1-azoniabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[6-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-5-methyl-3-pyridinyl]-N-[6-(7-methyl-1-azoniabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[6-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-5-methyl-3-pyridinyl]-N-[6-(7-methyl-1-azoniabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3-pyridinyl]acetamide is CCC1=CC=C(c2ncc(CC(=O)Nc3ccc(-c4ccc5[n+](c4)C5C)nc3)cc2C)C=C(C)C1.
What is the InChIKey of 2-[6-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-5-methyl-3-pyridinyl]-N-[6-(7-methyl-1-azoniabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3-pyridinyl]acetamide?
The InChIKey is AGXPILNGHADMEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H30N4O/c1-5-22-6-7-24(13-19(2)12-22)30-20(3)14-23(16-32-30)15-29(35)33-26-9-10-27(31-17-26)25-8-11-28-21(4)34(28)18-25/h6-11,13-14,16-18,21H,5,12,15H2,1-4H3/p+1.
What are the key properties of 2-[6-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-5-methyl-3-pyridinyl]-N-[6-(7-methyl-1-azoniabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3-pyridinyl]acetamide?
2-[6-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-5-methyl-3-pyridinyl]-N-[6-(7-methyl-1-azoniabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3-pyridinyl]acetamide has a molecular weight of 463.61 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-5-methyl-3-pyridinyl]-N-[6-(7-methyl-1-azoniabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3-pyridinyl]acetamide is sourced from PubChem (CID 90982277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).