2-[4-[1-(6-carbazol-9-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid

C30H34N3O3P+2 — CID 102530596

IUPAC2-[4-[1-(6-carbazol-9-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
SMILES[O-][P+](O)(O)CC[n+]1ccc(-c2cc[n+](CCCCCCn3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C30H32N3O3P/c34-37(35,36)24-23-32-21-15-26(16-22-32)25-13-19-31(20-14-25)17-7-1-2-8-18-33-29-11-5-3-9-27(29)28-10-4-6-12-30(28)33/h3-6,9-16,19-22H,1-2,7-8,17-18,23-24H2/p+2
InChIKeyBPKUHYYCQUGLHE-UHFFFAOYSA-P
MW515.59 g/mol
LogP4.40
Rot. Bonds11

About 2-[4-[1-(6-carbazol-9-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid

2-[4-[1-(6-carbazol-9-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid (PubChem CID 102530596) has the molecular formula C30H34N3O3P+2 and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-[4-[1-(6-carbazol-9-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-[1-(6-carbazol-9-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
PubChem CID102530596
Molecular FormulaC30H34N3O3P+2
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC Name2-[4-[1-(6-carbazol-9-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
SMILES[O-][P+](O)(O)CC[n+]1ccc(-c2cc[n+](CCCCCCn3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C30H32N3O3P/c34-37(35,36)24-23-32-21-15-26(16-22-32)25-13-19-31(20-14-25)17-7-1-2-8-18-33-29-11-5-3-9-27(29)28-10-4-6-12-30(28)33/h3-6,9-16,19-22H,1-2,7-8,17-18,23-24H2/p+2
InChIKeyBPKUHYYCQUGLHE-UHFFFAOYSA-P
XLogP4.40
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[1-(6-carbazol-9-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid 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

9-[10-(4-pyridin-4-ylpyridin-1-ium-1-yl)decyl]carbazole
CID 71416434
1-undecyl-2-(1-undecylpyridin-1-ium-4-yl)quinolin-4-one bromide
CID 73346361
1-pentyl-2-(1-pentylpyridin-1-ium-4-yl)quinolin-4-one
CID 73352440
9-hexadecylcarbazole
CID 4166588
9-(6-chlorohexyl)carbazole
CID 63465812
9-docosylcarbazole
CID 10528568
9-(6-iodohexyl)carbazole
CID 15110912
2-methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium
CID 122186430
benzene;9-octylcarbazole
CID 175067369
9-(4-methylpentyl)carbazole
CID 153073309
2-methyl-5-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[4,3-b]indol-2-ium iodide
CID 71680023
1-(4-pyrrol-1-ylbutyl)-4-[1-(4-pyrrol-1-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102047989

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(6-carbazol-9-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[4-[1-(6-carbazol-9-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid (CID 102530596) is 2-[4-[1-(6-carbazol-9-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[1-(6-carbazol-9-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[4-[1-(6-carbazol-9-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid is [O-][P+](O)(O)CC[n+]1ccc(-c2cc[n+](CCCCCCn3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of 2-[4-[1-(6-carbazol-9-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The InChIKey is BPKUHYYCQUGLHE-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H32N3O3P/c34-37(35,36)24-23-32-21-15-26(16-22-32)25-13-19-31(20-14-25)17-7-1-2-8-18-33-29-11-5-3-9-27(29)28-10-4-6-12-30(28)33/h3-6,9-16,19-22H,1-2,7-8,17-18,23-24H2/p+2.
What are the key properties of 2-[4-[1-(6-carbazol-9-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid?
2-[4-[1-(6-carbazol-9-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid has a molecular weight of 515.59 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(6-carbazol-9-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid is sourced from PubChem (CID 102530596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).