CID 177224914

C26H50B2N3OSU+ — CID 177224914

IUPAC—
SMILESC[B]C(=O)[B]CCCCC.[CH2-]CCCCC.[H]/N=C([CH2-])/C(=N\S)C1=CCC[N+](C)(CC(C)C)C1.[U+2]
InChIInChI=1S/C13H23N3S.C7H14B2O.C6H13.U/c1-10(2)8-16(4)7-5-6-12(9-16)13(15-17)11(3)14;1-3-4-5-6-9-7(10)8-2;1-3-5-6-4-2;/h6,10,14,17H,3,5,7-9H2,1-2,4H3;3-6H2,1-2H3;1,3-6H2,2H3;/q;;-1;+2/b14-11+,15-13+;;;
InChIKeyVSWQAKKDYZYXFU-CSGPAFPSSA-N
MW712.43 g/mol
LogP7.13
Rot. Bonds13

About CID 177224914

CID 177224914 (PubChem CID 177224914) has the molecular formula C26H50B2N3OSU+ and a molecular weight of 712.43 g/mol.

Molecular Properties

Compound NameCID 177224914
PubChem CID177224914
Molecular FormulaC26H50B2N3OSU+
Molecular Weight712.43 g/mol
Exact Mass712.44
IUPAC Name—
SMILESC[B]C(=O)[B]CCCCC.[CH2-]CCCCC.[H]/N=C([CH2-])/C(=N\S)C1=CCC[N+](C)(CC(C)C)C1.[U+2]
InChIInChI=1S/C13H23N3S.C7H14B2O.C6H13.U/c1-10(2)8-16(4)7-5-6-12(9-16)13(15-17)11(3)14;1-3-4-5-6-9-7(10)8-2;1-3-5-6-4-2;/h6,10,14,17H,3,5,7-9H2,1-2,4H3;3-6H2,1-2H3;1,3-6H2,2H3;/q;;-1;+2/b14-11+,15-13+;;;
InChIKeyVSWQAKKDYZYXFU-CSGPAFPSSA-N
XLogP7.13
TPSA53.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.43
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177224914?
The IUPAC name of CID 177224914 (CID 177224914) is not available.
What is the SMILES notation for CID 177224914?
The canonical SMILES for CID 177224914 is C[B]C(=O)[B]CCCCC.[CH2-]CCCCC.[H]/N=C([CH2-])/C(=N\S)C1=CCC[N+](C)(CC(C)C)C1.[U+2].
What is the InChIKey of CID 177224914?
The InChIKey is VSWQAKKDYZYXFU-CSGPAFPSSA-N. The full InChI is InChI=1S/C13H23N3S.C7H14B2O.C6H13.U/c1-10(2)8-16(4)7-5-6-12(9-16)13(15-17)11(3)14;1-3-4-5-6-9-7(10)8-2;1-3-5-6-4-2;/h6,10,14,17H,3,5,7-9H2,1-2,4H3;3-6H2,1-2H3;1,3-6H2,2H3;/q;;-1;+2/b14-11+,15-13+;;;.
What are the key properties of CID 177224914?
CID 177224914 has a molecular weight of 712.43 g/mol, XLogP of 7.13, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177224914 is sourced from PubChem (CID 177224914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).