CID 165108704

C120H148BClN20NaO17 — CID 165108704

IUPAC—
SMILESCC1CCC2(CC1)OCCO2.Cc1cccc(C(=O)Nc2cc3cn(C4CCC(=O)CC4)nc3cc2C(C)(C)O)n1.Cc1cccc(C(=O)Nc2cc3cn(C4CCC(O)CC4)nc3cc2C(C)(C)O)n1.Cc1cccc(C(=O)Nc2cc3cn(C4CCC(O)CC4)nc3cc2C(C)(C)O)n1.Cc1cccc(C(=O)Nc2cc3cn(C4CCC5(CC4)OCCO5)nc3cc2C(C)(C)O)n1.Cc1cccc(C(=O)Nc2cc3cn[nH]c3cc2C(C)(C)O)n1.Cl.[B].[H-].[Na+]
InChIInChI=1S/C25H30N4O4.2C23H28N4O3.C23H26N4O3.C17H18N4O2.C9H16O2.B.ClH.Na.H/c1-16-5-4-6-20(26-16)23(30)27-22-13-17-15-29(28-21(17)14-19(22)24(2,3)31)18-7-9-25(10-8-18)32-11-12-33-25;3*1-14-5-4-6-19(24-14)22(29)25-21-11-15-13-27(16-7-9-17(28)10-8-16)26-20(15)12-18(21)23(2,3)30;1-10-5-4-6-13(19-10)16(22)20-15-7-11-9-18-21-14(11)8-12(15)17(2,3)23;1-8-2-4-9(5-3-8)10-6-7-11-9;;;;/h4-6,13-15,18,31H,7-12H2,1-3H3,(H,27,30);2*4-6,11-13,16-17,28,30H,7-10H2,1-3H3,(H,25,29);4-6,11-13,16,30H,7-10H2,1-3H3,(H,25,29);4-9,23H,1-3H3,(H,18,21)(H,20,22);8H,2-7H2,1H3;;1H;;/q;;;;;;;;+1;-1
InChIKeyBWKRMCGQOYSPNT-UHFFFAOYSA-N
MW2211.88 g/mol
LogP17.22
Rot. Bonds19

About CID 165108704

CID 165108704 (PubChem CID 165108704) has the molecular formula C120H148BClN20NaO17 and a molecular weight of 2211.88 g/mol.

Molecular Properties

Compound NameCID 165108704
PubChem CID165108704
Molecular FormulaC120H148BClN20NaO17
Molecular Weight2211.88 g/mol
Exact Mass2210.10
IUPAC Name—
SMILESCC1CCC2(CC1)OCCO2.Cc1cccc(C(=O)Nc2cc3cn(C4CCC(=O)CC4)nc3cc2C(C)(C)O)n1.Cc1cccc(C(=O)Nc2cc3cn(C4CCC(O)CC4)nc3cc2C(C)(C)O)n1.Cc1cccc(C(=O)Nc2cc3cn(C4CCC(O)CC4)nc3cc2C(C)(C)O)n1.Cc1cccc(C(=O)Nc2cc3cn(C4CCC5(CC4)OCCO5)nc3cc2C(C)(C)O)n1.Cc1cccc(C(=O)Nc2cc3cn[nH]c3cc2C(C)(C)O)n1.Cl.[B].[H-].[Na+]
InChIInChI=1S/C25H30N4O4.2C23H28N4O3.C23H26N4O3.C17H18N4O2.C9H16O2.B.ClH.Na.H/c1-16-5-4-6-20(26-16)23(30)27-22-13-17-15-29(28-21(17)14-19(22)24(2,3)31)18-7-9-25(10-8-18)32-11-12-33-25;3*1-14-5-4-6-19(24-14)22(29)25-21-11-15-13-27(16-7-9-17(28)10-8-16)26-20(15)12-18(21)23(2,3)30;1-10-5-4-6-13(19-10)16(22)20-15-7-11-9-18-21-14(11)8-12(15)17(2,3)23;1-8-2-4-9(5-3-8)10-6-7-11-9;;;;/h4-6,13-15,18,31H,7-12H2,1-3H3,(H,27,30);2*4-6,11-13,16-17,28,30H,7-10H2,1-3H3,(H,25,29);4-6,11-13,16,30H,7-10H2,1-3H3,(H,25,29);4-9,23H,1-3H3,(H,18,21)(H,20,22);8H,2-7H2,1H3;;1H;;/q;;;;;;;;+1;-1
InChIKeyBWKRMCGQOYSPNT-UHFFFAOYSA-N
XLogP17.22
TPSA505.51 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds19
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002211.88
LogP ≤ 517.22
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 165108704?
The IUPAC name of CID 165108704 (CID 165108704) is not available.
What is the SMILES notation for CID 165108704?
The canonical SMILES for CID 165108704 is CC1CCC2(CC1)OCCO2.Cc1cccc(C(=O)Nc2cc3cn(C4CCC(=O)CC4)nc3cc2C(C)(C)O)n1.Cc1cccc(C(=O)Nc2cc3cn(C4CCC(O)CC4)nc3cc2C(C)(C)O)n1.Cc1cccc(C(=O)Nc2cc3cn(C4CCC(O)CC4)nc3cc2C(C)(C)O)n1.Cc1cccc(C(=O)Nc2cc3cn(C4CCC5(CC4)OCCO5)nc3cc2C(C)(C)O)n1.Cc1cccc(C(=O)Nc2cc3cn[nH]c3cc2C(C)(C)O)n1.Cl.[B].[H-].[Na+].
What is the InChIKey of CID 165108704?
The InChIKey is BWKRMCGQOYSPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4.2C23H28N4O3.C23H26N4O3.C17H18N4O2.C9H16O2.B.ClH.Na.H/c1-16-5-4-6-20(26-16)23(30)27-22-13-17-15-29(28-21(17)14-19(22)24(2,3)31)18-7-9-25(10-8-18)32-11-12-33-25;3*1-14-5-4-6-19(24-14)22(29)25-21-11-15-13-27(16-7-9-17(28)10-8-16)26-20(15)12-18(21)23(2,3)30;1-10-5-4-6-13(19-10)16(22)20-15-7-11-9-18-21-14(11)8-12(15)17(2,3)23;1-8-2-4-9(5-3-8)10-6-7-11-9;;;;/h4-6,13-15,18,31H,7-12H2,1-3H3,(H,27,30);2*4-6,11-13,16-17,28,30H,7-10H2,1-3H3,(H,25,29);4-6,11-13,16,30H,7-10H2,1-3H3,(H,25,29);4-9,23H,1-3H3,(H,18,21)(H,20,22);8H,2-7H2,1H3;;1H;;/q;;;;;;;;+1;-1.
What are the key properties of CID 165108704?
CID 165108704 has a molecular weight of 2211.88 g/mol, XLogP of 17.22, 19 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165108704 is sourced from PubChem (CID 165108704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).