bis(hydroxy(6-phosphonohexyl)phosphinate);4-pyridin-1-ium-4-ylpyridin-1-ium

C22H40N2O12P4 — CID 139202053

IUPACbis(hydroxy(6-phosphonohexyl)phosphinate);4-pyridin-1-ium-4-ylpyridin-1-ium
SMILESO=P([O-])(O)CCCCCCP(=O)(O)O.O=P([O-])(O)CCCCCCP(=O)(O)O.c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C10H8N2.2C6H16O6P2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-8H;2*1-6H2,(H2,7,8,9)(H2,10,11,12)
InChIKeyBVRHBXZXVPHGEO-UHFFFAOYSA-N
MW648.46 g/mol
LogP1.52
Rot. Bonds15

About bis(hydroxy(6-phosphonohexyl)phosphinate);4-pyridin-1-ium-4-ylpyridin-1-ium

bis(hydroxy(6-phosphonohexyl)phosphinate);4-pyridin-1-ium-4-ylpyridin-1-ium (PubChem CID 139202053) has the molecular formula C22H40N2O12P4 and a molecular weight of 648.46 g/mol. Its IUPAC name is bis(hydroxy(6-phosphonohexyl)phosphinate);4-pyridin-1-ium-4-ylpyridin-1-ium.

Molecular Properties

Compound Namebis(hydroxy(6-phosphonohexyl)phosphinate);4-pyridin-1-ium-4-ylpyridin-1-ium
PubChem CID139202053
Molecular FormulaC22H40N2O12P4
Molecular Weight648.46 g/mol
Exact Mass648.15
IUPAC Namebis(hydroxy(6-phosphonohexyl)phosphinate);4-pyridin-1-ium-4-ylpyridin-1-ium
SMILESO=P([O-])(O)CCCCCCP(=O)(O)O.O=P([O-])(O)CCCCCCP(=O)(O)O.c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C10H8N2.2C6H16O6P2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-8H;2*1-6H2,(H2,7,8,9)(H2,10,11,12)
InChIKeyBVRHBXZXVPHGEO-UHFFFAOYSA-N
XLogP1.52
TPSA264.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.46
LogP ≤ 51.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(hydroxy(6-phosphonohexyl)phosphinate);4-pyridin-1-ium-4-ylpyridin-1-ium?
The IUPAC name of bis(hydroxy(6-phosphonohexyl)phosphinate);4-pyridin-1-ium-4-ylpyridin-1-ium (CID 139202053) is bis(hydroxy(6-phosphonohexyl)phosphinate);4-pyridin-1-ium-4-ylpyridin-1-ium.
What is the SMILES notation for bis(hydroxy(6-phosphonohexyl)phosphinate);4-pyridin-1-ium-4-ylpyridin-1-ium?
The canonical SMILES for bis(hydroxy(6-phosphonohexyl)phosphinate);4-pyridin-1-ium-4-ylpyridin-1-ium is O=P([O-])(O)CCCCCCP(=O)(O)O.O=P([O-])(O)CCCCCCP(=O)(O)O.c1cc(-c2cc[nH+]cc2)cc[nH+]1.
What is the InChIKey of bis(hydroxy(6-phosphonohexyl)phosphinate);4-pyridin-1-ium-4-ylpyridin-1-ium?
The InChIKey is BVRHBXZXVPHGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.2C6H16O6P2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-8H;2*1-6H2,(H2,7,8,9)(H2,10,11,12).
What are the key properties of bis(hydroxy(6-phosphonohexyl)phosphinate);4-pyridin-1-ium-4-ylpyridin-1-ium?
bis(hydroxy(6-phosphonohexyl)phosphinate);4-pyridin-1-ium-4-ylpyridin-1-ium has a molecular weight of 648.46 g/mol, XLogP of 1.52, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hydroxy(6-phosphonohexyl)phosphinate);4-pyridin-1-ium-4-ylpyridin-1-ium is sourced from PubChem (CID 139202053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).