CID 59392014

C8H18NO6P2+ — CID 59392014

IUPAC—
SMILESCC1[CH]C[CH]C(C)[NH+]1C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H17NO6P2/c1-6-4-3-5-7(2)9(6)8(16(10,11)12)17(13,14)15/h4-8H,3H2,1-2H3,(H2,10,11,12)(H2,13,14,15)/p+1
InChIKeyKUADIBKVQFQLDQ-UHFFFAOYSA-O
MW286.18 g/mol
LogP-0.90
Rot. Bonds3

About CID 59392014

CID 59392014 (PubChem CID 59392014) has the molecular formula C8H18NO6P2+ and a molecular weight of 286.18 g/mol.

Molecular Properties

Compound NameCID 59392014
PubChem CID59392014
Molecular FormulaC8H18NO6P2+
Molecular Weight286.18 g/mol
Exact Mass286.06
IUPAC Name—
SMILESCC1[CH]C[CH]C(C)[NH+]1C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H17NO6P2/c1-6-4-3-5-7(2)9(6)8(16(10,11)12)17(13,14)15/h4-8H,3H2,1-2H3,(H2,10,11,12)(H2,13,14,15)/p+1
InChIKeyKUADIBKVQFQLDQ-UHFFFAOYSA-O
XLogP-0.90
TPSA119.50 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.18
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59392014?
The IUPAC name of CID 59392014 (CID 59392014) is not available.
What is the SMILES notation for CID 59392014?
The canonical SMILES for CID 59392014 is CC1[CH]C[CH]C(C)[NH+]1C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of CID 59392014?
The InChIKey is KUADIBKVQFQLDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17NO6P2/c1-6-4-3-5-7(2)9(6)8(16(10,11)12)17(13,14)15/h4-8H,3H2,1-2H3,(H2,10,11,12)(H2,13,14,15)/p+1.
What are the key properties of CID 59392014?
CID 59392014 has a molecular weight of 286.18 g/mol, XLogP of -0.90, 3 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59392014 is sourced from PubChem (CID 59392014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).