CID 165076741

C12H27BN3O3+ — CID 165076741

IUPAC—
SMILESCC.[B][C@@H]1O[C@@]2(COC)CN(C([NH3+])NC)C1C2OC
InChIInChI=1S/C10H20BN3O3.C2H6/c1-13-9(12)14-4-10(5-15-2)7(16-3)6(14)8(11)17-10;1-2/h6-9,13H,4-5,12H2,1-3H3;1-2H3/p+1/t6?,7?,8-,9?,10-;/m1./s1
InChIKeyILUAJZSHMAJOGF-NWFDBTKJSA-O
MW272.18 g/mol
LogP-1.63
Rot. Bonds5

About CID 165076741

CID 165076741 (PubChem CID 165076741) has the molecular formula C12H27BN3O3+ and a molecular weight of 272.18 g/mol.

Molecular Properties

Compound NameCID 165076741
PubChem CID165076741
Molecular FormulaC12H27BN3O3+
Molecular Weight272.18 g/mol
Exact Mass272.21
IUPAC Name—
SMILESCC.[B][C@@H]1O[C@@]2(COC)CN(C([NH3+])NC)C1C2OC
InChIInChI=1S/C10H20BN3O3.C2H6/c1-13-9(12)14-4-10(5-15-2)7(16-3)6(14)8(11)17-10;1-2/h6-9,13H,4-5,12H2,1-3H3;1-2H3/p+1/t6?,7?,8-,9?,10-;/m1./s1
InChIKeyILUAJZSHMAJOGF-NWFDBTKJSA-O
XLogP-1.63
TPSA70.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 165076741?
The IUPAC name of CID 165076741 (CID 165076741) is not available.
What is the SMILES notation for CID 165076741?
The canonical SMILES for CID 165076741 is CC.[B][C@@H]1O[C@@]2(COC)CN(C([NH3+])NC)C1C2OC.
What is the InChIKey of CID 165076741?
The InChIKey is ILUAJZSHMAJOGF-NWFDBTKJSA-O. The full InChI is InChI=1S/C10H20BN3O3.C2H6/c1-13-9(12)14-4-10(5-15-2)7(16-3)6(14)8(11)17-10;1-2/h6-9,13H,4-5,12H2,1-3H3;1-2H3/p+1/t6?,7?,8-,9?,10-;/m1./s1.
What are the key properties of CID 165076741?
CID 165076741 has a molecular weight of 272.18 g/mol, XLogP of -1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165076741 is sourced from PubChem (CID 165076741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).