CID 157158774

C42H64BN12O2 — CID 157158774

IUPAC—
SMILESC.O=C1CN2CCN1CCNCc1cccc(n1)C2.O=C1CN2CCNCc3cccc(n3)CN1CC2.[B].[CH2-][NH+]1CCN2CC[N+]([CH2-])(CC2)Cc2cccc(n2)C1
InChIInChI=1S/C15H24N4.2C13H18N4O.CH4.B/c1-17-6-7-18-8-10-19(2,11-9-18)13-15-5-3-4-14(12-17)16-15;18-13-10-16-6-7-17(13)5-4-14-8-11-2-1-3-12(9-16)15-11;18-13-10-16-5-4-14-8-11-2-1-3-12(15-11)9-17(13)7-6-16;;/h3-5,17H,1-2,6-13H2;2*1-3,14H,4-10H2;1H4;
InChIKeyAKUNYVQKZXTEFE-UHFFFAOYSA-N
MW779.87 g/mol
LogP-0.39
Rot. Bonds

About CID 157158774

CID 157158774 (PubChem CID 157158774) has the molecular formula C42H64BN12O2 and a molecular weight of 779.87 g/mol.

Molecular Properties

Compound NameCID 157158774
PubChem CID157158774
Molecular FormulaC42H64BN12O2
Molecular Weight779.87 g/mol
Exact Mass779.54
IUPAC Name—
SMILESC.O=C1CN2CCN1CCNCc1cccc(n1)C2.O=C1CN2CCNCc3cccc(n3)CN1CC2.[B].[CH2-][NH+]1CCN2CC[N+]([CH2-])(CC2)Cc2cccc(n2)C1
InChIInChI=1S/C15H24N4.2C13H18N4O.CH4.B/c1-17-6-7-18-8-10-19(2,11-9-18)13-15-5-3-4-14(12-17)16-15;18-13-10-16-6-7-17(13)5-4-14-8-11-2-1-3-12(9-16)15-11;18-13-10-16-5-4-14-8-11-2-1-3-12(15-11)9-17(13)7-6-16;;/h3-5,17H,1-2,6-13H2;2*1-3,14H,4-10H2;1H4;
InChIKeyAKUNYVQKZXTEFE-UHFFFAOYSA-N
XLogP-0.39
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500779.87
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157158774?
The IUPAC name of CID 157158774 (CID 157158774) is not available.
What is the SMILES notation for CID 157158774?
The canonical SMILES for CID 157158774 is C.O=C1CN2CCN1CCNCc1cccc(n1)C2.O=C1CN2CCNCc3cccc(n3)CN1CC2.[B].[CH2-][NH+]1CCN2CC[N+]([CH2-])(CC2)Cc2cccc(n2)C1.
What is the InChIKey of CID 157158774?
The InChIKey is AKUNYVQKZXTEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4.2C13H18N4O.CH4.B/c1-17-6-7-18-8-10-19(2,11-9-18)13-15-5-3-4-14(12-17)16-15;18-13-10-16-6-7-17(13)5-4-14-8-11-2-1-3-12(9-16)15-11;18-13-10-16-5-4-14-8-11-2-1-3-12(15-11)9-17(13)7-6-16;;/h3-5,17H,1-2,6-13H2;2*1-3,14H,4-10H2;1H4;.
What are the key properties of CID 157158774?
CID 157158774 has a molecular weight of 779.87 g/mol, XLogP of -0.39, 0 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157158774 is sourced from PubChem (CID 157158774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).