bis[4,4-di(pyridin-1-ium-1-yl)heptyl] hydrogen phosphate

C34H47N4O4P+4 — CID 88713235

IUPACbis[4,4-di(pyridin-1-ium-1-yl)heptyl] hydrogen phosphate
SMILESCCCC(CCCOP(=O)(O)OCCCC(CCC)([n+]1ccccc1)[n+]1ccccc1)([n+]1ccccc1)[n+]1ccccc1
InChIInChI=1S/C34H46N4O4P/c1-3-19-33(35-23-9-5-10-24-35,36-25-11-6-12-26-36)21-17-31-41-43(39,40)42-32-18-22-34(20-4-2,37-27-13-7-14-28-37)38-29-15-8-16-30-38/h5-16,23-30H,3-4,17-22,31-32H2,1-2H3/q+3/p+1
InChIKeyJWBRIGWATJKQGP-UHFFFAOYSA-O
MW606.75 g/mol
LogP5.23
Rot. Bonds18

About bis[4,4-di(pyridin-1-ium-1-yl)heptyl] hydrogen phosphate

bis[4,4-di(pyridin-1-ium-1-yl)heptyl] hydrogen phosphate (PubChem CID 88713235) has the molecular formula C34H47N4O4P+4 and a molecular weight of 606.75 g/mol. Its IUPAC name is bis[4,4-di(pyridin-1-ium-1-yl)heptyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[4,4-di(pyridin-1-ium-1-yl)heptyl] hydrogen phosphate
PubChem CID88713235
Molecular FormulaC34H47N4O4P+4
Molecular Weight606.75 g/mol
Exact Mass606.33
IUPAC Namebis[4,4-di(pyridin-1-ium-1-yl)heptyl] hydrogen phosphate
SMILESCCCC(CCCOP(=O)(O)OCCCC(CCC)([n+]1ccccc1)[n+]1ccccc1)([n+]1ccccc1)[n+]1ccccc1
InChIInChI=1S/C34H46N4O4P/c1-3-19-33(35-23-9-5-10-24-35,36-25-11-6-12-26-36)21-17-31-41-43(39,40)42-32-18-22-34(20-4-2,37-27-13-7-14-28-37)38-29-15-8-16-30-38/h5-16,23-30H,3-4,17-22,31-32H2,1-2H3/q+3/p+1
InChIKeyJWBRIGWATJKQGP-UHFFFAOYSA-O
XLogP5.23
TPSA71.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.75
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 bis[4,4-di(pyridin-1-ium-1-yl)heptyl] hydrogen phosphate 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

dibutyl hydrogen phosphate
CID 158586372
dioctyl hydrogen phosphate;zinc
CID 20743274
decyl dodecyl hydrogen phosphate
CID 20810618
lithium;dibutyl hydrogen phosphate;hydride
CID 174759631
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
biphenylene;bis(dibutyl hydrogen phosphate)
CID 87094154
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050
butyl heptyl hydrogen phosphate
CID 86151412
acetic acid;dioctyl hydrogen phosphate
CID 175176967

Frequently Asked Questions

What is the IUPAC name of bis[4,4-di(pyridin-1-ium-1-yl)heptyl] hydrogen phosphate?
The IUPAC name of bis[4,4-di(pyridin-1-ium-1-yl)heptyl] hydrogen phosphate (CID 88713235) is bis[4,4-di(pyridin-1-ium-1-yl)heptyl] hydrogen phosphate.
What is the SMILES notation for bis[4,4-di(pyridin-1-ium-1-yl)heptyl] hydrogen phosphate?
The canonical SMILES for bis[4,4-di(pyridin-1-ium-1-yl)heptyl] hydrogen phosphate is CCCC(CCCOP(=O)(O)OCCCC(CCC)([n+]1ccccc1)[n+]1ccccc1)([n+]1ccccc1)[n+]1ccccc1.
What is the InChIKey of bis[4,4-di(pyridin-1-ium-1-yl)heptyl] hydrogen phosphate?
The InChIKey is JWBRIGWATJKQGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H46N4O4P/c1-3-19-33(35-23-9-5-10-24-35,36-25-11-6-12-26-36)21-17-31-41-43(39,40)42-32-18-22-34(20-4-2,37-27-13-7-14-28-37)38-29-15-8-16-30-38/h5-16,23-30H,3-4,17-22,31-32H2,1-2H3/q+3/p+1.
What are the key properties of bis[4,4-di(pyridin-1-ium-1-yl)heptyl] hydrogen phosphate?
bis[4,4-di(pyridin-1-ium-1-yl)heptyl] hydrogen phosphate has a molecular weight of 606.75 g/mol, XLogP of 5.23, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4,4-di(pyridin-1-ium-1-yl)heptyl] hydrogen phosphate is sourced from PubChem (CID 88713235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).