CID 161438616

C104H138BBr5FN12Na2O19 — CID 161438616

IUPAC—
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2cc(Br)cn12)N1CCC(O)CC1.CC(=O)O.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)O)cc2cc(Br)cn2c1C(C)N1CCC(O)CC1.Cc1c(C(=O)OC(C)C)cc2cc(Br)cn2c1C(C)N1CCC(O)CC1.Cc1cc(C)c(CNC(=O)c2cc3cc(Br)cn3c(C(C)N3CCC(O)CC3)c2C)c(=O)[nH]1.OC1CCNCC1.[2H]CF.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C25H31BrN4O3.C20H27BrN2O3.C20H25BrN2O3.C17H21BrN2O3.C14H14BrNO3.C5H11NO.C2H4O2.CH3F.B.2Na.H2O.H/c1-14-9-15(2)28-25(33)22(14)12-27-24(32)21-11-19-10-18(26)13-30(19)23(16(21)3)17(4)29-7-5-20(31)6-8-29;2*1-12(2)26-20(25)18-10-16-9-15(21)11-23(16)19(13(18)3)14(4)22-7-5-17(24)6-8-22;1-10-15(17(22)23)8-13-7-12(18)9-20(13)16(10)11(2)19-5-3-14(21)4-6-19;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;7-5-1-3-6-4-2-5;1-2(3)4;1-2;;;;;/h9-11,13,17,20,31H,5-8,12H2,1-4H3,(H,27,32)(H,28,33);9-12,14,17,24H,5-8H2,1-4H3;9-12,17,24H,4-8H2,1-3H3;7-9,11,14,21H,3-6H2,1-2H3,(H,22,23);5-7H,4H2,1-3H3;5-7H,1-4H2;1H3,(H,3,4);1H3;;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1/i;;;;;;;1D;;;;;
InChIKeyXZCVAJJRKRIDNG-NUBAMQIGSA-M
MW2336.63 g/mol
LogP12.44
Rot. Bonds19

About CID 161438616

CID 161438616 (PubChem CID 161438616) has the molecular formula C104H138BBr5FN12Na2O19 and a molecular weight of 2336.63 g/mol.

Molecular Properties

Compound NameCID 161438616
PubChem CID161438616
Molecular FormulaC104H138BBr5FN12Na2O19
Molecular Weight2336.63 g/mol
Exact Mass2330.61
IUPAC Name—
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2cc(Br)cn12)N1CCC(O)CC1.CC(=O)O.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)O)cc2cc(Br)cn2c1C(C)N1CCC(O)CC1.Cc1c(C(=O)OC(C)C)cc2cc(Br)cn2c1C(C)N1CCC(O)CC1.Cc1cc(C)c(CNC(=O)c2cc3cc(Br)cn3c(C(C)N3CCC(O)CC3)c2C)c(=O)[nH]1.OC1CCNCC1.[2H]CF.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C25H31BrN4O3.C20H27BrN2O3.C20H25BrN2O3.C17H21BrN2O3.C14H14BrNO3.C5H11NO.C2H4O2.CH3F.B.2Na.H2O.H/c1-14-9-15(2)28-25(33)22(14)12-27-24(32)21-11-19-10-18(26)13-30(19)23(16(21)3)17(4)29-7-5-20(31)6-8-29;2*1-12(2)26-20(25)18-10-16-9-15(21)11-23(16)19(13(18)3)14(4)22-7-5-17(24)6-8-22;1-10-15(17(22)23)8-13-7-12(18)9-20(13)16(10)11(2)19-5-3-14(21)4-6-19;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;7-5-1-3-6-4-2-5;1-2(3)4;1-2;;;;;/h9-11,13,17,20,31H,5-8,12H2,1-4H3,(H,27,32)(H,28,33);9-12,14,17,24H,5-8H2,1-4H3;9-12,17,24H,4-8H2,1-3H3;7-9,11,14,21H,3-6H2,1-2H3,(H,22,23);5-7H,4H2,1-3H3;5-7H,1-4H2;1H3,(H,3,4);1H3;;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1/i;;;;;;;1D;;;;;
InChIKeyXZCVAJJRKRIDNG-NUBAMQIGSA-M
XLogP12.44
TPSA410.72 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002336.63
LogP ≤ 512.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

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 161438616?
The IUPAC name of CID 161438616 (CID 161438616) is not available.
What is the SMILES notation for CID 161438616?
The canonical SMILES for CID 161438616 is C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(Br)cn12)N1CCC(O)CC1.CC(=O)O.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)O)cc2cc(Br)cn2c1C(C)N1CCC(O)CC1.Cc1c(C(=O)OC(C)C)cc2cc(Br)cn2c1C(C)N1CCC(O)CC1.Cc1cc(C)c(CNC(=O)c2cc3cc(Br)cn3c(C(C)N3CCC(O)CC3)c2C)c(=O)[nH]1.OC1CCNCC1.[2H]CF.[B].[H-].[Na+].[Na+].[OH-].
What is the InChIKey of CID 161438616?
The InChIKey is XZCVAJJRKRIDNG-NUBAMQIGSA-M. The full InChI is InChI=1S/C25H31BrN4O3.C20H27BrN2O3.C20H25BrN2O3.C17H21BrN2O3.C14H14BrNO3.C5H11NO.C2H4O2.CH3F.B.2Na.H2O.H/c1-14-9-15(2)28-25(33)22(14)12-27-24(32)21-11-19-10-18(26)13-30(19)23(16(21)3)17(4)29-7-5-20(31)6-8-29;2*1-12(2)26-20(25)18-10-16-9-15(21)11-23(16)19(13(18)3)14(4)22-7-5-17(24)6-8-22;1-10-15(17(22)23)8-13-7-12(18)9-20(13)16(10)11(2)19-5-3-14(21)4-6-19;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;7-5-1-3-6-4-2-5;1-2(3)4;1-2;;;;;/h9-11,13,17,20,31H,5-8,12H2,1-4H3,(H,27,32)(H,28,33);9-12,14,17,24H,5-8H2,1-4H3;9-12,17,24H,4-8H2,1-3H3;7-9,11,14,21H,3-6H2,1-2H3,(H,22,23);5-7H,4H2,1-3H3;5-7H,1-4H2;1H3,(H,3,4);1H3;;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1/i;;;;;;;1D;;;;;.
What are the key properties of CID 161438616?
CID 161438616 has a molecular weight of 2336.63 g/mol, XLogP of 12.44, 19 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161438616 is sourced from PubChem (CID 161438616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).