CID 158335378

C86H110B2BrN14Na2O18 — CID 158335378

IUPAC—
SMILESC.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3ccn[nH]3)cn12)N1CCOCC1.CC(=O)O.CCOC(=O)c1cc2cc(-c3ccn[nH]3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3ccn[nH]3)cn2c1C(C)N1CCOCC1.OB(O)C1=CC=NC1.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C22H28N4O3.C22H26N4O3.C17H17N3O3.C14H14BrNO3.C4H6BNO2.C4H9NO.C2H4O2.CH4.B.2Na.H2O.H/c2*1-14(2)29-22(27)19-12-18-11-17(20-5-6-23-24-20)13-26(18)21(15(19)3)16(4)25-7-9-28-10-8-25;1-4-23-17(22)14-8-13-7-12(15-5-6-18-19-15)9-20(13)16(10(14)2)11(3)21;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;7-5(8)4-1-2-6-3-4;1-3-6-4-2-5-1;1-2(3)4;;;;;;/h5-6,11-14,16H,7-10H2,1-4H3,(H,23,24);5-6,11-14H,4,7-10H2,1-3H3,(H,23,24);5-9H,4H2,1-3H3,(H,18,19);5-7H,4H2,1-3H3;1-2,7-8H,3H2;5H,1-4H2;1H3,(H,3,4);1H4;;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1
InChIKeyBBGUVCNHEYBJMG-UHFFFAOYSA-M
MW1775.41 g/mol
LogP6.41
Rot. Bonds18

About CID 158335378

CID 158335378 (PubChem CID 158335378) has the molecular formula C86H110B2BrN14Na2O18 and a molecular weight of 1775.41 g/mol.

Molecular Properties

Compound NameCID 158335378
PubChem CID158335378
Molecular FormulaC86H110B2BrN14Na2O18
Molecular Weight1775.41 g/mol
Exact Mass1773.73
IUPAC Name—
SMILESC.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3ccn[nH]3)cn12)N1CCOCC1.CC(=O)O.CCOC(=O)c1cc2cc(-c3ccn[nH]3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3ccn[nH]3)cn2c1C(C)N1CCOCC1.OB(O)C1=CC=NC1.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C22H28N4O3.C22H26N4O3.C17H17N3O3.C14H14BrNO3.C4H6BNO2.C4H9NO.C2H4O2.CH4.B.2Na.H2O.H/c2*1-14(2)29-22(27)19-12-18-11-17(20-5-6-23-24-20)13-26(18)21(15(19)3)16(4)25-7-9-28-10-8-25;1-4-23-17(22)14-8-13-7-12(15-5-6-18-19-15)9-20(13)16(10(14)2)11(3)21;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;7-5(8)4-1-2-6-3-4;1-3-6-4-2-5-1;1-2(3)4;;;;;;/h5-6,11-14,16H,7-10H2,1-4H3,(H,23,24);5-6,11-14H,4,7-10H2,1-3H3,(H,23,24);5-9H,4H2,1-3H3,(H,18,19);5-7H,4H2,1-3H3;1-2,7-8H,3H2;5H,1-4H2;1H3,(H,3,4);1H4;;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1
InChIKeyBBGUVCNHEYBJMG-UHFFFAOYSA-M
XLogP6.41
TPSA409.34 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001775.41
LogP ≤ 56.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

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 158335378?
The IUPAC name of CID 158335378 (CID 158335378) is not available.
What is the SMILES notation for CID 158335378?
The canonical SMILES for CID 158335378 is C.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3ccn[nH]3)cn12)N1CCOCC1.CC(=O)O.CCOC(=O)c1cc2cc(-c3ccn[nH]3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3ccn[nH]3)cn2c1C(C)N1CCOCC1.OB(O)C1=CC=NC1.[B].[H-].[Na+].[Na+].[OH-].
What is the InChIKey of CID 158335378?
The InChIKey is BBGUVCNHEYBJMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28N4O3.C22H26N4O3.C17H17N3O3.C14H14BrNO3.C4H6BNO2.C4H9NO.C2H4O2.CH4.B.2Na.H2O.H/c2*1-14(2)29-22(27)19-12-18-11-17(20-5-6-23-24-20)13-26(18)21(15(19)3)16(4)25-7-9-28-10-8-25;1-4-23-17(22)14-8-13-7-12(15-5-6-18-19-15)9-20(13)16(10(14)2)11(3)21;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;7-5(8)4-1-2-6-3-4;1-3-6-4-2-5-1;1-2(3)4;;;;;;/h5-6,11-14,16H,7-10H2,1-4H3,(H,23,24);5-6,11-14H,4,7-10H2,1-3H3,(H,23,24);5-9H,4H2,1-3H3,(H,18,19);5-7H,4H2,1-3H3;1-2,7-8H,3H2;5H,1-4H2;1H3,(H,3,4);1H4;;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1.
What are the key properties of CID 158335378?
CID 158335378 has a molecular weight of 1775.41 g/mol, XLogP of 6.41, 18 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158335378 is sourced from PubChem (CID 158335378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).