CID 160770555

C94H123B2BrN15Na2O18 — CID 160770555

IUPAC—
SMILESC1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn12)N1CCOCC1.CC(=O)O.CCOC(=O)c1cc2cc(-c3cncn3C)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn2c1C(C)N1CCOCC1.Cn1cncc1Br.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C23H30N4O3.C23H28N4O3.C20H26BNO5.C18H19N3O3.C4H5BrN2.C4H9NO.C2H4O2.B.2Na.H2O.H/c2*1-15(2)30-23(28)20-11-19-10-18(21-12-24-14-25(21)5)13-27(19)22(16(20)3)17(4)26-6-8-29-9-7-26;1-8-25-18(24)16-10-15-9-14(11-22(15)17(12(16)2)13(3)23)21-26-19(4,5)20(6,7)27-21;1-5-24-18(23)15-7-14-6-13(16-8-19-10-20(16)4)9-21(14)17(11(15)2)12(3)22;1-7-3-6-2-4(7)5;1-3-6-4-2-5-1;1-2(3)4;;;;;/h10-15,17H,6-9H2,1-5H3;10-15H,4,6-9H2,1-3,5H3;9-11H,8H2,1-7H3;6-10H,5H2,1-4H3;2-3H,1H3;5H,1-4H2;1H3,(H,3,4);;;;1H2;/q;;;;;;;;2*+1;;-1/p-1
InChIKeyWVTJBQJVANGOJX-UHFFFAOYSA-M
MW1898.61 g/mol
LogP7.52
Rot. Bonds18

About CID 160770555

CID 160770555 (PubChem CID 160770555) has the molecular formula C94H123B2BrN15Na2O18 and a molecular weight of 1898.61 g/mol.

Molecular Properties

Compound NameCID 160770555
PubChem CID160770555
Molecular FormulaC94H123B2BrN15Na2O18
Molecular Weight1898.61 g/mol
Exact Mass1896.83
IUPAC Name—
SMILESC1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn12)N1CCOCC1.CC(=O)O.CCOC(=O)c1cc2cc(-c3cncn3C)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn2c1C(C)N1CCOCC1.Cn1cncc1Br.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C23H30N4O3.C23H28N4O3.C20H26BNO5.C18H19N3O3.C4H5BrN2.C4H9NO.C2H4O2.B.2Na.H2O.H/c2*1-15(2)30-23(28)20-11-19-10-18(21-12-24-14-25(21)5)13-27(19)22(16(20)3)17(4)26-6-8-29-9-7-26;1-8-25-18(24)16-10-15-9-14(11-22(15)17(12(16)2)13(3)23)21-26-19(4,5)20(6,7)27-21;1-5-24-18(23)15-7-14-6-13(16-8-19-10-20(16)4)9-21(14)17(11(15)2)12(3)22;1-7-3-6-2-4(7)5;1-3-6-4-2-5-1;1-2(3)4;;;;;/h10-15,17H,6-9H2,1-5H3;10-15H,4,6-9H2,1-3,5H3;9-11H,8H2,1-7H3;6-10H,5H2,1-4H3;2-3H,1H3;5H,1-4H2;1H3,(H,3,4);;;;1H2;/q;;;;;;;;2*+1;;-1/p-1
InChIKeyWVTJBQJVANGOJX-UHFFFAOYSA-M
XLogP7.52
TPSA360.22 Ų
H-Bond Donors2
H-Bond Acceptors32
Rotatable Bonds18
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001898.61
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160770555?
The IUPAC name of CID 160770555 (CID 160770555) is not available.
What is the SMILES notation for CID 160770555?
The canonical SMILES for CID 160770555 is C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn12)N1CCOCC1.CC(=O)O.CCOC(=O)c1cc2cc(-c3cncn3C)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn2c1C(C)N1CCOCC1.Cn1cncc1Br.[B].[H-].[Na+].[Na+].[OH-].
What is the InChIKey of CID 160770555?
The InChIKey is WVTJBQJVANGOJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30N4O3.C23H28N4O3.C20H26BNO5.C18H19N3O3.C4H5BrN2.C4H9NO.C2H4O2.B.2Na.H2O.H/c2*1-15(2)30-23(28)20-11-19-10-18(21-12-24-14-25(21)5)13-27(19)22(16(20)3)17(4)26-6-8-29-9-7-26;1-8-25-18(24)16-10-15-9-14(11-22(15)17(12(16)2)13(3)23)21-26-19(4,5)20(6,7)27-21;1-5-24-18(23)15-7-14-6-13(16-8-19-10-20(16)4)9-21(14)17(11(15)2)12(3)22;1-7-3-6-2-4(7)5;1-3-6-4-2-5-1;1-2(3)4;;;;;/h10-15,17H,6-9H2,1-5H3;10-15H,4,6-9H2,1-3,5H3;9-11H,8H2,1-7H3;6-10H,5H2,1-4H3;2-3H,1H3;5H,1-4H2;1H3,(H,3,4);;;;1H2;/q;;;;;;;;2*+1;;-1/p-1.
What are the key properties of CID 160770555?
CID 160770555 has a molecular weight of 1898.61 g/mol, XLogP of 7.52, 18 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160770555 is sourced from PubChem (CID 160770555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).