CID 159126845

C22H34N2O10P2U2-2 — CID 159126845

IUPAC—
SMILES[C-]#[N+]CCOP(C)O[C@H]1[C@@H]2[CH-]O[C@@]1(C(C)C)OO2.[C-]#[N+]CCOP(C)O[C@H]1[C@@H]2[CH-]O[C@@]1(C(C)C)OO2.[U].[U]
InChIInChI=1S/2C11H17NO5P.2U/c2*1-8(2)11-10(9(7-13-11)15-17-11)16-18(4)14-6-5-12-3;;/h2*7-10H,5-6H2,1-2,4H3;;/q2*-1;;/t2*9-,10-,11-,18?;;/m00../s1
InChIKeyKFNDYXGKUFMGHZ-HJPGFHLMSA-N
MW1024.52 g/mol
LogP4.25
Rot. Bonds12

About CID 159126845

CID 159126845 (PubChem CID 159126845) has the molecular formula C22H34N2O10P2U2-2 and a molecular weight of 1024.52 g/mol.

Molecular Properties

Compound NameCID 159126845
PubChem CID159126845
Molecular FormulaC22H34N2O10P2U2-2
Molecular Weight1024.52 g/mol
Exact Mass1024.27
IUPAC Name—
SMILES[C-]#[N+]CCOP(C)O[C@H]1[C@@H]2[CH-]O[C@@]1(C(C)C)OO2.[C-]#[N+]CCOP(C)O[C@H]1[C@@H]2[CH-]O[C@@]1(C(C)C)OO2.[U].[U]
InChIInChI=1S/2C11H17NO5P.2U/c2*1-8(2)11-10(9(7-13-11)15-17-11)16-18(4)14-6-5-12-3;;/h2*7-10H,5-6H2,1-2,4H3;;/q2*-1;;/t2*9-,10-,11-,18?;;/m00../s1
InChIKeyKFNDYXGKUFMGHZ-HJPGFHLMSA-N
XLogP4.25
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001024.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 160707546
CID 160707546

Frequently Asked Questions

What is the IUPAC name of CID 159126845?
The IUPAC name of CID 159126845 (CID 159126845) is not available.
What is the SMILES notation for CID 159126845?
The canonical SMILES for CID 159126845 is [C-]#[N+]CCOP(C)O[C@H]1[C@@H]2[CH-]O[C@@]1(C(C)C)OO2.[C-]#[N+]CCOP(C)O[C@H]1[C@@H]2[CH-]O[C@@]1(C(C)C)OO2.[U].[U].
What is the InChIKey of CID 159126845?
The InChIKey is KFNDYXGKUFMGHZ-HJPGFHLMSA-N. The full InChI is InChI=1S/2C11H17NO5P.2U/c2*1-8(2)11-10(9(7-13-11)15-17-11)16-18(4)14-6-5-12-3;;/h2*7-10H,5-6H2,1-2,4H3;;/q2*-1;;/t2*9-,10-,11-,18?;;/m00../s1.
What are the key properties of CID 159126845?
CID 159126845 has a molecular weight of 1024.52 g/mol, XLogP of 4.25, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159126845 is sourced from PubChem (CID 159126845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).