CID 158421225

C80H88BBrN24NaO9 — CID 158421225

IUPAC—
SMILESCC(CO)n1cc2c(N)nc3cc(-c4ccn[nH]4)ccc3c2n1.CCOC(=O)C(C)Br.CCOC(=O)C(C)n1cc2c(N)nc3cc(-c4ccn[nH]4)ccc3c2n1.CCOC(=O)C(C)n1cc2c(N)nc3cc(-c4ccnn4C4CCCCO4)ccc3c2n1.Nc1nc2cc(-c3ccnn3C3CCCCO3)ccc2c2[nH]ncc12.[B].[H-].[Na+]
InChIInChI=1S/C23H26N6O3.C18H18N6O2.C18H18N6O.C16H16N6O.C5H9BrO2.B.Na.H/c1-3-31-23(30)14(2)28-13-17-21(27-28)16-8-7-15(12-18(16)26-22(17)24)19-9-10-25-29(19)20-6-4-5-11-32-20;1-3-26-18(25)10(2)24-9-13-16(23-24)12-5-4-11(14-6-7-20-22-14)8-15(12)21-17(13)19;19-18-13-10-20-23-17(13)12-5-4-11(9-14(12)22-18)15-6-7-21-24(15)16-3-1-2-8-25-16;1-9(8-23)22-7-12-15(21-22)11-3-2-10(13-4-5-18-20-13)6-14(11)19-16(12)17;1-3-8-5(7)4(2)6;;;/h7-10,12-14,20H,3-6,11H2,1-2H3,(H2,24,26);4-10H,3H2,1-2H3,(H2,19,21)(H,20,22);4-7,9-10,16H,1-3,8H2,(H2,19,22)(H,20,23);2-7,9,23H,8H2,1H3,(H2,17,19)(H,18,20);4H,3H2,1-2H3;;;/q;;;;;;+1;-1
InChIKeyVQNQBIABOUSPGE-UHFFFAOYSA-N
MW1643.45 g/mol
LogP9.97
Rot. Bonds16

About CID 158421225

CID 158421225 (PubChem CID 158421225) has the molecular formula C80H88BBrN24NaO9 and a molecular weight of 1643.45 g/mol.

Molecular Properties

Compound NameCID 158421225
PubChem CID158421225
Molecular FormulaC80H88BBrN24NaO9
Molecular Weight1643.45 g/mol
Exact Mass1641.63
IUPAC Name—
SMILESCC(CO)n1cc2c(N)nc3cc(-c4ccn[nH]4)ccc3c2n1.CCOC(=O)C(C)Br.CCOC(=O)C(C)n1cc2c(N)nc3cc(-c4ccn[nH]4)ccc3c2n1.CCOC(=O)C(C)n1cc2c(N)nc3cc(-c4ccnn4C4CCCCO4)ccc3c2n1.Nc1nc2cc(-c3ccnn3C3CCCCO3)ccc2c2[nH]ncc12.[B].[H-].[Na+]
InChIInChI=1S/C23H26N6O3.C18H18N6O2.C18H18N6O.C16H16N6O.C5H9BrO2.B.Na.H/c1-3-31-23(30)14(2)28-13-17-21(27-28)16-8-7-15(12-18(16)26-22(17)24)19-9-10-25-29(19)20-6-4-5-11-32-20;1-3-26-18(25)10(2)24-9-13-16(23-24)12-5-4-11(14-6-7-20-22-14)8-15(12)21-17(13)19;19-18-13-10-20-23-17(13)12-5-4-11(9-14(12)22-18)15-6-7-21-24(15)16-3-1-2-8-25-16;1-9(8-23)22-7-12-15(21-22)11-3-2-10(13-4-5-18-20-13)6-14(11)19-16(12)17;1-3-8-5(7)4(2)6;;;/h7-10,12-14,20H,3-6,11H2,1-2H3,(H2,24,26);4-10H,3H2,1-2H3,(H2,19,21)(H,20,22);4-7,9-10,16H,1-3,8H2,(H2,19,22)(H,20,23);2-7,9,23H,8H2,1H3,(H2,17,19)(H,18,20);4H,3H2,1-2H3;;;/q;;;;;;+1;-1
InChIKeyVQNQBIABOUSPGE-UHFFFAOYSA-N
XLogP9.97
TPSA448.37 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001643.45
LogP ≤ 59.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158421225?
The IUPAC name of CID 158421225 (CID 158421225) is not available.
What is the SMILES notation for CID 158421225?
The canonical SMILES for CID 158421225 is CC(CO)n1cc2c(N)nc3cc(-c4ccn[nH]4)ccc3c2n1.CCOC(=O)C(C)Br.CCOC(=O)C(C)n1cc2c(N)nc3cc(-c4ccn[nH]4)ccc3c2n1.CCOC(=O)C(C)n1cc2c(N)nc3cc(-c4ccnn4C4CCCCO4)ccc3c2n1.Nc1nc2cc(-c3ccnn3C3CCCCO3)ccc2c2[nH]ncc12.[B].[H-].[Na+].
What is the InChIKey of CID 158421225?
The InChIKey is VQNQBIABOUSPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3.C18H18N6O2.C18H18N6O.C16H16N6O.C5H9BrO2.B.Na.H/c1-3-31-23(30)14(2)28-13-17-21(27-28)16-8-7-15(12-18(16)26-22(17)24)19-9-10-25-29(19)20-6-4-5-11-32-20;1-3-26-18(25)10(2)24-9-13-16(23-24)12-5-4-11(14-6-7-20-22-14)8-15(12)21-17(13)19;19-18-13-10-20-23-17(13)12-5-4-11(9-14(12)22-18)15-6-7-21-24(15)16-3-1-2-8-25-16;1-9(8-23)22-7-12-15(21-22)11-3-2-10(13-4-5-18-20-13)6-14(11)19-16(12)17;1-3-8-5(7)4(2)6;;;/h7-10,12-14,20H,3-6,11H2,1-2H3,(H2,24,26);4-10H,3H2,1-2H3,(H2,19,21)(H,20,22);4-7,9-10,16H,1-3,8H2,(H2,19,22)(H,20,23);2-7,9,23H,8H2,1H3,(H2,17,19)(H,18,20);4H,3H2,1-2H3;;;/q;;;;;;+1;-1.
What are the key properties of CID 158421225?
CID 158421225 has a molecular weight of 1643.45 g/mol, XLogP of 9.97, 16 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158421225 is sourced from PubChem (CID 158421225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).