CID 174012603

C11H21BNO7P — CID 174012603

IUPAC—
SMILES[B][C@@H]1O[C@H](/C=C/P(=O)(O)O)C(O)C1OCCOCCNC
InChIInChI=1S/C11H21BNO7P/c1-13-3-4-18-5-6-19-10-9(14)8(20-11(10)12)2-7-21(15,16)17/h2,7-11,13-14H,3-6H2,1H3,(H2,15,16,17)/b7-2+/t8-,9?,10?,11-/m1/s1
InChIKeyJLQDSMNBVVHXOH-KREUCTCXSA-N
MW321.08 g/mol
LogP-1.45
Rot. Bonds9

About CID 174012603

CID 174012603 (PubChem CID 174012603) has the molecular formula C11H21BNO7P and a molecular weight of 321.08 g/mol.

Molecular Properties

Compound NameCID 174012603
PubChem CID174012603
Molecular FormulaC11H21BNO7P
Molecular Weight321.08 g/mol
Exact Mass321.11
IUPAC Name—
SMILES[B][C@@H]1O[C@H](/C=C/P(=O)(O)O)C(O)C1OCCOCCNC
InChIInChI=1S/C11H21BNO7P/c1-13-3-4-18-5-6-19-10-9(14)8(20-11(10)12)2-7-21(15,16)17/h2,7-11,13-14H,3-6H2,1H3,(H2,15,16,17)/b7-2+/t8-,9?,10?,11-/m1/s1
InChIKeyJLQDSMNBVVHXOH-KREUCTCXSA-N
XLogP-1.45
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.08
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 174012603?
The IUPAC name of CID 174012603 (CID 174012603) is not available.
What is the SMILES notation for CID 174012603?
The canonical SMILES for CID 174012603 is [B][C@@H]1O[C@H](/C=C/P(=O)(O)O)C(O)C1OCCOCCNC.
What is the InChIKey of CID 174012603?
The InChIKey is JLQDSMNBVVHXOH-KREUCTCXSA-N. The full InChI is InChI=1S/C11H21BNO7P/c1-13-3-4-18-5-6-19-10-9(14)8(20-11(10)12)2-7-21(15,16)17/h2,7-11,13-14H,3-6H2,1H3,(H2,15,16,17)/b7-2+/t8-,9?,10?,11-/m1/s1.
What are the key properties of CID 174012603?
CID 174012603 has a molecular weight of 321.08 g/mol, XLogP of -1.45, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174012603 is sourced from PubChem (CID 174012603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).