CID 161456953

C40H54BN2O3 — CID 161456953

IUPAC—
SMILESC.C[C@H](c1ccccc1)[C@H](NCCO)c1ccccc1.C[C@H](c1ccccc1)[C@H](NCCOC1CCCCO1)c1ccccc1.[B]
InChIInChI=1S/C22H29NO2.C17H21NO.CH4.B/c1-18(19-10-4-2-5-11-19)22(20-12-6-3-7-13-20)23-15-17-25-21-14-8-9-16-24-21;1-14(15-8-4-2-5-9-15)17(18-12-13-19)16-10-6-3-7-11-16;;/h2-7,10-13,18,21-23H,8-9,14-17H2,1H3;2-11,14,17-19H,12-13H2,1H3;1H4;/t18-,21?,22+;14-,17+;;/m11../s1
InChIKeyRICOETRZKLTKCO-URSCNLIASA-N
MW621.70 g/mol
LogP8.03
Rot. Bonds14

About CID 161456953

CID 161456953 (PubChem CID 161456953) has the molecular formula C40H54BN2O3 and a molecular weight of 621.70 g/mol.

Molecular Properties

Compound NameCID 161456953
PubChem CID161456953
Molecular FormulaC40H54BN2O3
Molecular Weight621.70 g/mol
Exact Mass621.42
IUPAC Name—
SMILESC.C[C@H](c1ccccc1)[C@H](NCCO)c1ccccc1.C[C@H](c1ccccc1)[C@H](NCCOC1CCCCO1)c1ccccc1.[B]
InChIInChI=1S/C22H29NO2.C17H21NO.CH4.B/c1-18(19-10-4-2-5-11-19)22(20-12-6-3-7-13-20)23-15-17-25-21-14-8-9-16-24-21;1-14(15-8-4-2-5-9-15)17(18-12-13-19)16-10-6-3-7-11-16;;/h2-7,10-13,18,21-23H,8-9,14-17H2,1H3;2-11,14,17-19H,12-13H2,1H3;1H4;/t18-,21?,22+;14-,17+;;/m11../s1
InChIKeyRICOETRZKLTKCO-URSCNLIASA-N
XLogP8.03
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161456953?
The IUPAC name of CID 161456953 (CID 161456953) is not available.
What is the SMILES notation for CID 161456953?
The canonical SMILES for CID 161456953 is C.C[C@H](c1ccccc1)[C@H](NCCO)c1ccccc1.C[C@H](c1ccccc1)[C@H](NCCOC1CCCCO1)c1ccccc1.[B].
What is the InChIKey of CID 161456953?
The InChIKey is RICOETRZKLTKCO-URSCNLIASA-N. The full InChI is InChI=1S/C22H29NO2.C17H21NO.CH4.B/c1-18(19-10-4-2-5-11-19)22(20-12-6-3-7-13-20)23-15-17-25-21-14-8-9-16-24-21;1-14(15-8-4-2-5-9-15)17(18-12-13-19)16-10-6-3-7-11-16;;/h2-7,10-13,18,21-23H,8-9,14-17H2,1H3;2-11,14,17-19H,12-13H2,1H3;1H4;/t18-,21?,22+;14-,17+;;/m11../s1.
What are the key properties of CID 161456953?
CID 161456953 has a molecular weight of 621.70 g/mol, XLogP of 8.03, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161456953 is sourced from PubChem (CID 161456953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).