CID 174043460

C9H19BN2O3PS+ — CID 174043460

IUPAC—
SMILES[B][C@@H]1O[C@H](CO[P+](=O)S)C(N(C)C)C1N(C)C
InChIInChI=1S/C9H18BN2O3PS/c1-11(2)7-6(5-14-16(13)17)15-9(10)8(7)12(3)4/h6-9H,5H2,1-4H3/p+1/t6-,7?,8?,9-/m1/s1
InChIKeyWFPKBWMKZQYDNN-MDVIFZSFSA-O
MW277.12 g/mol
LogP0.34
Rot. Bonds5

About CID 174043460

CID 174043460 (PubChem CID 174043460) has the molecular formula C9H19BN2O3PS+ and a molecular weight of 277.12 g/mol.

Molecular Properties

Compound NameCID 174043460
PubChem CID174043460
Molecular FormulaC9H19BN2O3PS+
Molecular Weight277.12 g/mol
Exact Mass277.09
IUPAC Name—
SMILES[B][C@@H]1O[C@H](CO[P+](=O)S)C(N(C)C)C1N(C)C
InChIInChI=1S/C9H18BN2O3PS/c1-11(2)7-6(5-14-16(13)17)15-9(10)8(7)12(3)4/h6-9H,5H2,1-4H3/p+1/t6-,7?,8?,9-/m1/s1
InChIKeyWFPKBWMKZQYDNN-MDVIFZSFSA-O
XLogP0.34
TPSA42.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 174043460?
The IUPAC name of CID 174043460 (CID 174043460) is not available.
What is the SMILES notation for CID 174043460?
The canonical SMILES for CID 174043460 is [B][C@@H]1O[C@H](CO[P+](=O)S)C(N(C)C)C1N(C)C.
What is the InChIKey of CID 174043460?
The InChIKey is WFPKBWMKZQYDNN-MDVIFZSFSA-O. The full InChI is InChI=1S/C9H18BN2O3PS/c1-11(2)7-6(5-14-16(13)17)15-9(10)8(7)12(3)4/h6-9H,5H2,1-4H3/p+1/t6-,7?,8?,9-/m1/s1.
What are the key properties of CID 174043460?
CID 174043460 has a molecular weight of 277.12 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174043460 is sourced from PubChem (CID 174043460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).