4-[4-[4-[7-(1-methanidylpyridin-1-ium-4-yl)-5-pyridin-4-ylnonan-3-yl]pyridin-1-ium-1-yl]butyl]-2-pyridin-2-ylpyridine

C39H46N5+ — CID 21351310

IUPAC4-[4-[4-[7-(1-methanidylpyridin-1-ium-4-yl)-5-pyridin-4-ylnonan-3-yl]pyridin-1-ium-1-yl]butyl]-2-pyridin-2-ylpyridine
SMILES[CH2-][n+]1ccc(C(CC)CC(CC(CC)c2cc[n+](CCCCc3ccnc(-c4ccccn4)c3)cc2)c2ccncc2)cc1
InChIInChI=1S/C39H46N5/c1-4-32(35-15-24-43(3)25-16-35)29-37(34-13-20-40-21-14-34)30-33(5-2)36-17-26-44(27-18-36)23-9-7-10-31-12-22-42-39(28-31)38-11-6-8-19-41-38/h6,8,11-22,24-28,32-33,37H,3-5,7,9-10,23,29-30H2,1-2H3/q+1
InChIKeyHBMCXGHTVURVHX-UHFFFAOYSA-N
MW584.83 g/mol
LogP8.03
Rot. Bonds15

About 4-[4-[4-[7-(1-methanidylpyridin-1-ium-4-yl)-5-pyridin-4-ylnonan-3-yl]pyridin-1-ium-1-yl]butyl]-2-pyridin-2-ylpyridine

4-[4-[4-[7-(1-methanidylpyridin-1-ium-4-yl)-5-pyridin-4-ylnonan-3-yl]pyridin-1-ium-1-yl]butyl]-2-pyridin-2-ylpyridine (PubChem CID 21351310) has the molecular formula C39H46N5+ and a molecular weight of 584.83 g/mol. Its IUPAC name is 4-[4-[4-[7-(1-methanidylpyridin-1-ium-4-yl)-5-pyridin-4-ylnonan-3-yl]pyridin-1-ium-1-yl]butyl]-2-pyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[4-[4-[7-(1-methanidylpyridin-1-ium-4-yl)-5-pyridin-4-ylnonan-3-yl]pyridin-1-ium-1-yl]butyl]-2-pyridin-2-ylpyridine
PubChem CID21351310
Molecular FormulaC39H46N5+
Molecular Weight584.83 g/mol
Exact Mass584.37
IUPAC Name4-[4-[4-[7-(1-methanidylpyridin-1-ium-4-yl)-5-pyridin-4-ylnonan-3-yl]pyridin-1-ium-1-yl]butyl]-2-pyridin-2-ylpyridine
SMILES[CH2-][n+]1ccc(C(CC)CC(CC(CC)c2cc[n+](CCCCc3ccnc(-c4ccccn4)c3)cc2)c2ccncc2)cc1
InChIInChI=1S/C39H46N5/c1-4-32(35-15-24-43(3)25-16-35)29-37(34-13-20-40-21-14-34)30-33(5-2)36-17-26-44(27-18-36)23-9-7-10-31-12-22-42-39(28-31)38-11-6-8-19-41-38/h6,8,11-22,24-28,32-33,37H,3-5,7,9-10,23,29-30H2,1-2H3/q+1
InChIKeyHBMCXGHTVURVHX-UHFFFAOYSA-N
XLogP8.03
TPSA46.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.83
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[7-(1-methanidylpyridin-1-ium-4-yl)-5-pyridin-4-ylnonan-3-yl]pyridin-1-ium-1-yl]butyl]-2-pyridin-2-ylpyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 20823483
5-(2-pyridin-2-yl-4-pyridinyl)pentanoic acid
CID 121355471
4-dodecyl-2-(4-dodecyl-2-pyridinyl)pyridine
CID 11283283
4-nonadecyl-2-(4-nonadecyl-2-pyridinyl)pyridine
CID 12503697
2-(4-decyl-2-pyridinyl)-4-octylpyridine
CID 102418537
4-tridecyl-2-(4-tridecyl-2-pyridinyl)pyridine
CID 15313372
propane;2-pyridin-2-ylpyridine
CID 158168510
cobalt;tris(4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine)
CID 140844101
4-hexyl-2-(4-hexyl-2-pyridinyl)pyridine;ruthenium
CID 159580616
6-[4-[41-(1-hexylpyridin-1-ium-4-yl)-5-[1-[6-[6-[2-(3-methylbenzene-2-id-1-yl)imidazol-1-yl]hexylamino]-6-oxohexyl]pyridin-1-ium-4-yl]-7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-heptadecapyridin-4-yldotetracontan-3-yl]pyridin-1-ium-1-yl]-N-[6-[2-(3-methylbenzene-2-id-1-yl)imidazol-1-yl]hexyl]hexanamide;tetrakis(2-(1-methylimidazol-2-yl)pyridine);bis(osmium(1+))
CID 159882485
3-[4-[7-[1-[2-(2-methoxyethoxy)ethyl]pyridin-1-ium-4-yl]-3,9-dipyridin-4-yldecan-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate chloride
CID 159166280
4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)
CID 172511088

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[7-(1-methanidylpyridin-1-ium-4-yl)-5-pyridin-4-ylnonan-3-yl]pyridin-1-ium-1-yl]butyl]-2-pyridin-2-ylpyridine?
The IUPAC name of 4-[4-[4-[7-(1-methanidylpyridin-1-ium-4-yl)-5-pyridin-4-ylnonan-3-yl]pyridin-1-ium-1-yl]butyl]-2-pyridin-2-ylpyridine (CID 21351310) is 4-[4-[4-[7-(1-methanidylpyridin-1-ium-4-yl)-5-pyridin-4-ylnonan-3-yl]pyridin-1-ium-1-yl]butyl]-2-pyridin-2-ylpyridine.
What is the SMILES notation for 4-[4-[4-[7-(1-methanidylpyridin-1-ium-4-yl)-5-pyridin-4-ylnonan-3-yl]pyridin-1-ium-1-yl]butyl]-2-pyridin-2-ylpyridine?
The canonical SMILES for 4-[4-[4-[7-(1-methanidylpyridin-1-ium-4-yl)-5-pyridin-4-ylnonan-3-yl]pyridin-1-ium-1-yl]butyl]-2-pyridin-2-ylpyridine is [CH2-][n+]1ccc(C(CC)CC(CC(CC)c2cc[n+](CCCCc3ccnc(-c4ccccn4)c3)cc2)c2ccncc2)cc1.
What is the InChIKey of 4-[4-[4-[7-(1-methanidylpyridin-1-ium-4-yl)-5-pyridin-4-ylnonan-3-yl]pyridin-1-ium-1-yl]butyl]-2-pyridin-2-ylpyridine?
The InChIKey is HBMCXGHTVURVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N5/c1-4-32(35-15-24-43(3)25-16-35)29-37(34-13-20-40-21-14-34)30-33(5-2)36-17-26-44(27-18-36)23-9-7-10-31-12-22-42-39(28-31)38-11-6-8-19-41-38/h6,8,11-22,24-28,32-33,37H,3-5,7,9-10,23,29-30H2,1-2H3/q+1.
What are the key properties of 4-[4-[4-[7-(1-methanidylpyridin-1-ium-4-yl)-5-pyridin-4-ylnonan-3-yl]pyridin-1-ium-1-yl]butyl]-2-pyridin-2-ylpyridine?
4-[4-[4-[7-(1-methanidylpyridin-1-ium-4-yl)-5-pyridin-4-ylnonan-3-yl]pyridin-1-ium-1-yl]butyl]-2-pyridin-2-ylpyridine has a molecular weight of 584.83 g/mol, XLogP of 8.03, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[7-(1-methanidylpyridin-1-ium-4-yl)-5-pyridin-4-ylnonan-3-yl]pyridin-1-ium-1-yl]butyl]-2-pyridin-2-ylpyridine is sourced from PubChem (CID 21351310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).