CID 160707546

C24H38N2O8P2U2-2 — CID 160707546

IUPAC—
SMILES[C-]#[N+]CCOP(C)O[C@H]1[C@@H]2[CH-]O[C@@]1(C(C)C)CO2.[C-]#[N+]CCOP(C)O[C@H]1[C@@H]2[CH-]O[C@@]1(C(C)C)CO2.[U].[U]
InChIInChI=1S/2C12H19NO4P.2U/c2*1-9(2)12-8-14-10(7-15-12)11(12)17-18(4)16-6-5-13-3;;/h2*7,9-11H,5-6,8H2,1-2,4H3;;/q2*-1;;/t2*10-,11-,12+,18?;;/m00../s1
InChIKeyUFTOUHPGODEMSM-IVOZVZOPSA-N
MW1020.58 g/mol
LogP4.47
Rot. Bonds12

About CID 160707546

CID 160707546 (PubChem CID 160707546) has the molecular formula C24H38N2O8P2U2-2 and a molecular weight of 1020.58 g/mol.

Molecular Properties

Compound NameCID 160707546
PubChem CID160707546
Molecular FormulaC24H38N2O8P2U2-2
Molecular Weight1020.58 g/mol
Exact Mass1020.31
IUPAC Name—
SMILES[C-]#[N+]CCOP(C)O[C@H]1[C@@H]2[CH-]O[C@@]1(C(C)C)CO2.[C-]#[N+]CCOP(C)O[C@H]1[C@@H]2[CH-]O[C@@]1(C(C)C)CO2.[U].[U]
InChIInChI=1S/2C12H19NO4P.2U/c2*1-9(2)12-8-14-10(7-15-12)11(12)17-18(4)16-6-5-13-3;;/h2*7,9-11H,5-6,8H2,1-2,4H3;;/q2*-1;;/t2*10-,11-,12+,18?;;/m00../s1
InChIKeyUFTOUHPGODEMSM-IVOZVZOPSA-N
XLogP4.47
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001020.58
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160707546?
The IUPAC name of CID 160707546 (CID 160707546) is not available.
What is the SMILES notation for CID 160707546?
The canonical SMILES for CID 160707546 is [C-]#[N+]CCOP(C)O[C@H]1[C@@H]2[CH-]O[C@@]1(C(C)C)CO2.[C-]#[N+]CCOP(C)O[C@H]1[C@@H]2[CH-]O[C@@]1(C(C)C)CO2.[U].[U].
What is the InChIKey of CID 160707546?
The InChIKey is UFTOUHPGODEMSM-IVOZVZOPSA-N. The full InChI is InChI=1S/2C12H19NO4P.2U/c2*1-9(2)12-8-14-10(7-15-12)11(12)17-18(4)16-6-5-13-3;;/h2*7,9-11H,5-6,8H2,1-2,4H3;;/q2*-1;;/t2*10-,11-,12+,18?;;/m00../s1.
What are the key properties of CID 160707546?
CID 160707546 has a molecular weight of 1020.58 g/mol, XLogP of 4.47, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160707546 is sourced from PubChem (CID 160707546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).