CID 161381591

C40H49BN4NaO7 — CID 161381591

About CID 161381591

CID 161381591 (PubChem CID 161381591) has the molecular formula C40H49BN4NaO7 and a molecular weight of 731.66 g/mol.

Molecular Properties

• Compound Name: CID 161381591
• PubChem CID: 161381591
• Molecular Formula: C40H49BN4NaO7
• Molecular Weight: 731.66 g/mol
• Exact Mass: 731.36
• IUPAC Name: —
• SMILES: C.C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2C(=O)CCC3(O)C1C5.C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2C(N)CCC3(O)C1C5.[B].[C-]#N.[Na+]
• InChI: InChI=1S/C19H24N2O3.C19H21NO4.CN.CH4.B.Na/c1-2-8-21-9-7-18-15-11-3-4-13(22)16(15)24-17(18)12(20)5-6-19(18,23)14(21)10-11;1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;1-2;;;/h2-4,12,14,17,22-23H,1,5-10,20H2;2-4,14,17,21,23H,1,5-10H2;;1H4;;/q;;-1;;;+1/t12?,14?,17-,18+,19?;14?,17-,18+,19?;;;;/m11..../s1
• InChIKey: GHUNGGXWJNDDDK-AMYXXISQSA-N
• XLogP: -0.28
• TPSA: 172.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.66
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 161381591?

The IUPAC name of CID 161381591 (CID 161381591) is not available.

What is the SMILES notation for CID 161381591?

The canonical SMILES for CID 161381591 is C.C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2C(=O)CCC3(O)C1C5.C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2C(N)CCC3(O)C1C5.[B].[C-]#N.[Na+].

What is the InChIKey of CID 161381591?

The InChIKey is GHUNGGXWJNDDDK-AMYXXISQSA-N. The full InChI is InChI=1S/C19H24N2O3.C19H21NO4.CN.CH4.B.Na/c1-2-8-21-9-7-18-15-11-3-4-13(22)16(15)24-17(18)12(20)5-6-19(18,23)14(21)10-11;1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;1-2;;;/h2-4,12,14,17,22-23H,1,5-10,20H2;2-4,14,17,21,23H,1,5-10H2;;1H4;;/q;;-1;;;+1/t12?,14?,17-,18+,19?;14?,17-,18+,19?;;;;/m11..../s1.

What are the key properties of CID 161381591?

CID 161381591 has a molecular weight of 731.66 g/mol, XLogP of -0.28, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161381591 is sourced from PubChem (CID 161381591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).