CID 157156222

C82H136BN36O8+ — CID 157156222

About CID 157156222

CID 157156222 (PubChem CID 157156222) has the molecular formula C82H136BN36O8+ and a molecular weight of 1765.05 g/mol.

Molecular Properties

• Compound Name: CID 157156222
• PubChem CID: 157156222
• Molecular Formula: C82H136BN36O8+
• Molecular Weight: 1765.05 g/mol
• Exact Mass: 1764.14
• IUPAC Name: —
• SMILES: CC(C)(C)n1cc2cc(COCN)[nH]c2nc1=O.CC(C)(C)n1ccc(N)nc1=O.CC(C)(C)n1cnc2c(=O)[nH]c(N)nc21.CC(C)(C)n1cnc2c(N)nc(NCN)nc21.CC(C)(C)n1cnc2c(N)nc(NCOCN)nc21.CC(C)(C)n1cnc2c(N)ncnc21.Cc1c[n+](C(C)(C)C)c(N)[nH]c1=O.[B]CC(=O)N(CCNC(C)(C)C)CC(=O)C(C)(C)C
• InChI: InChI=1S/C14H27BN2O2.C12H18N4O2.C11H19N7O.C10H17N7.C9H13N5O.C9H13N5.C9H15N3O.C8H13N3O/c1-13(2,3)11(18)10-17(12(19)9-15)8-7-16-14(4,5)6;1-12(2,3)16-5-8-4-9(6-18-7-13)14-10(8)15-11(16)17;1-11(2,3)18-5-14-7-8(13)16-10(17-9(7)18)15-6-19-4-12;1-10(2,3)17-5-14-6-7(12)15-9(13-4-11)16-8(6)17;1-9(2,3)14-4-11-5-6(14)12-8(10)13-7(5)15;1-9(2,3)14-5-13-6-7(10)11-4-12-8(6)14;1-6-5-12(9(2,3)4)8(10)11-7(6)13;1-8(2,3)11-5-4-6(9)10-7(11)12/h16H,7-10H2,1-6H3;4-5H,6-7,13H2,1-3H3,(H,14,15,17);5H,4,6,12H2,1-3H3,(H3,13,15,16,17);5H,4,11H2,1-3H3,(H3,12,13,15,16);4H,1-3H3,(H3,10,12,13,15);4-5H,1-3H3,(H2,10,11,12);5H,1-4H3,(H2,10,11,13);4-5H,1-3H3,(H2,9,10,12)/p+1
• InChIKey: PVSWNIWTWQYXHS-UHFFFAOYSA-O
• XLogP: 5.78
• TPSA: 642.79 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 15
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1765.05
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157156222?

The IUPAC name of CID 157156222 (CID 157156222) is not available.

What is the SMILES notation for CID 157156222?

The canonical SMILES for CID 157156222 is CC(C)(C)n1cc2cc(COCN)[nH]c2nc1=O.CC(C)(C)n1ccc(N)nc1=O.CC(C)(C)n1cnc2c(=O)[nH]c(N)nc21.CC(C)(C)n1cnc2c(N)nc(NCN)nc21.CC(C)(C)n1cnc2c(N)nc(NCOCN)nc21.CC(C)(C)n1cnc2c(N)ncnc21.Cc1c[n+](C(C)(C)C)c(N)[nH]c1=O.[B]CC(=O)N(CCNC(C)(C)C)CC(=O)C(C)(C)C.

What is the InChIKey of CID 157156222?

The InChIKey is PVSWNIWTWQYXHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H27BN2O2.C12H18N4O2.C11H19N7O.C10H17N7.C9H13N5O.C9H13N5.C9H15N3O.C8H13N3O/c1-13(2,3)11(18)10-17(12(19)9-15)8-7-16-14(4,5)6;1-12(2,3)16-5-8-4-9(6-18-7-13)14-10(8)15-11(16)17;1-11(2,3)18-5-14-7-8(13)16-10(17-9(7)18)15-6-19-4-12;1-10(2,3)17-5-14-6-7(12)15-9(13-4-11)16-8(6)17;1-9(2,3)14-4-11-5-6(14)12-8(10)13-7(5)15;1-9(2,3)14-5-13-6-7(10)11-4-12-8(6)14;1-6-5-12(9(2,3)4)8(10)11-7(6)13;1-8(2,3)11-5-4-6(9)10-7(11)12/h16H,7-10H2,1-6H3;4-5H,6-7,13H2,1-3H3,(H,14,15,17);5H,4,6,12H2,1-3H3,(H3,13,15,16,17);5H,4,11H2,1-3H3,(H3,12,13,15,16);4H,1-3H3,(H3,10,12,13,15);4-5H,1-3H3,(H2,10,11,12);5H,1-4H3,(H2,10,11,13);4-5H,1-3H3,(H2,9,10,12)/p+1.

What are the key properties of CID 157156222?

CID 157156222 has a molecular weight of 1765.05 g/mol, XLogP of 5.78, 15 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157156222 is sourced from PubChem (CID 157156222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).