[7-(1-methylimidazol-2-yl)sulfanyl-1-phosphonoheptyl]phosphonic acid

C11H22N2O6P2S — CID 19843938

IUPAC[7-(1-methylimidazol-2-yl)sulfanyl-1-phosphonoheptyl]phosphonic acid
SMILESCn1ccnc1SCCCCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C11H22N2O6P2S/c1-13-8-7-12-11(13)22-9-5-3-2-4-6-10(20(14,15)16)21(17,18)19/h7-8,10H,2-6,9H2,1H3,(H2,14,15,16)(H2,17,18,19)
InChIKeyILTYXOGJFCMEIM-UHFFFAOYSA-N
MW372.32 g/mol
LogP2.14
Rot. Bonds10

About [7-(1-methylimidazol-2-yl)sulfanyl-1-phosphonoheptyl]phosphonic acid

[7-(1-methylimidazol-2-yl)sulfanyl-1-phosphonoheptyl]phosphonic acid (PubChem CID 19843938) has the molecular formula C11H22N2O6P2S and a molecular weight of 372.32 g/mol. Its IUPAC name is [7-(1-methylimidazol-2-yl)sulfanyl-1-phosphonoheptyl]phosphonic acid.

Molecular Properties

Compound Name[7-(1-methylimidazol-2-yl)sulfanyl-1-phosphonoheptyl]phosphonic acid
PubChem CID19843938
Molecular FormulaC11H22N2O6P2S
Molecular Weight372.32 g/mol
Exact Mass372.07
IUPAC Name[7-(1-methylimidazol-2-yl)sulfanyl-1-phosphonoheptyl]phosphonic acid
SMILESCn1ccnc1SCCCCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C11H22N2O6P2S/c1-13-8-7-12-11(13)22-9-5-3-2-4-6-10(20(14,15)16)21(17,18)19/h7-8,10H,2-6,9H2,1H3,(H2,14,15,16)(H2,17,18,19)
InChIKeyILTYXOGJFCMEIM-UHFFFAOYSA-N
XLogP2.14
TPSA132.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 [7-(1-methylimidazol-2-yl)sulfanyl-1-phosphonoheptyl]phosphonic acid?
The IUPAC name of [7-(1-methylimidazol-2-yl)sulfanyl-1-phosphonoheptyl]phosphonic acid (CID 19843938) is [7-(1-methylimidazol-2-yl)sulfanyl-1-phosphonoheptyl]phosphonic acid.
What is the SMILES notation for [7-(1-methylimidazol-2-yl)sulfanyl-1-phosphonoheptyl]phosphonic acid?
The canonical SMILES for [7-(1-methylimidazol-2-yl)sulfanyl-1-phosphonoheptyl]phosphonic acid is Cn1ccnc1SCCCCCCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [7-(1-methylimidazol-2-yl)sulfanyl-1-phosphonoheptyl]phosphonic acid?
The InChIKey is ILTYXOGJFCMEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O6P2S/c1-13-8-7-12-11(13)22-9-5-3-2-4-6-10(20(14,15)16)21(17,18)19/h7-8,10H,2-6,9H2,1H3,(H2,14,15,16)(H2,17,18,19).
What are the key properties of [7-(1-methylimidazol-2-yl)sulfanyl-1-phosphonoheptyl]phosphonic acid?
[7-(1-methylimidazol-2-yl)sulfanyl-1-phosphonoheptyl]phosphonic acid has a molecular weight of 372.32 g/mol, XLogP of 2.14, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1-methylimidazol-2-yl)sulfanyl-1-phosphonoheptyl]phosphonic acid is sourced from PubChem (CID 19843938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).