CID 157492212

C123H176BBr5N16NaO18 — CID 157492212

IUPAC—
SMILESC.C.C.C.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(Br)cn12)N1CCN(C(=O)OC(C)(C)C)CC1.CC(=O)O.CC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)O)cc2cc(Br)cn2c1C(C)N1CCCCC1.Cc1c(C(=O)OC(C)C)cc2cc(Br)cn2c1C(C)N1CCCCC1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cc3cc(Br)cn3c(C(C)N3CCCCC3)c2C)c(=O)[nH]1.[B].[H-].[Na+]
InChIInChI=1S/C25H31BrN4O2.C24H32BrN3O4.C20H27BrN2O2.C17H21BrN2O2.C14H14BrNO3.C9H18N2O2.C8H12N2O.C2H4O2.4CH4.B.Na.H/c1-15-10-16(2)28-25(32)22(15)13-27-24(31)21-12-20-11-19(26)14-30(20)23(17(21)3)18(4)29-8-6-5-7-9-29;1-15(2)31-22(29)20-13-19-12-18(25)14-28(19)21(16(20)3)17(4)26-8-10-27(11-9-26)23(30)32-24(5,6)7;1-13(2)25-20(24)18-11-17-10-16(21)12-23(17)19(14(18)3)15(4)22-8-6-5-7-9-22;1-11-15(17(21)22)9-14-8-13(18)10-20(14)16(11)12(2)19-6-4-3-5-7-19;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5-3-6(2)10-8(11)7(5)4-9;1-2(3)4;;;;;;;/h10-12,14,18H,5-9,13H2,1-4H3,(H,27,31)(H,28,32);12-15H,4,8-11H2,1-3,5-7H3;10-13,15H,5-9H2,1-4H3;8-10,12H,3-7H2,1-2H3,(H,21,22);5-7H,4H2,1-3H3;10H,4-7H2,1-3H3;3H,4,9H2,1-2H3,(H,10,11);1H3,(H,3,4);4*1H4;;;/q;;;;;;;;;;;;;+1;-1
InChIKeyMZSYBJWQNSLVPR-UHFFFAOYSA-N
MW2600.18 g/mol
LogP23.31
Rot. Bonds20

About CID 157492212

CID 157492212 (PubChem CID 157492212) has the molecular formula C123H176BBr5N16NaO18 and a molecular weight of 2600.18 g/mol.

Molecular Properties

Compound NameCID 157492212
PubChem CID157492212
Molecular FormulaC123H176BBr5N16NaO18
Molecular Weight2600.18 g/mol
Exact Mass2593.93
IUPAC Name—
SMILESC.C.C.C.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(Br)cn12)N1CCN(C(=O)OC(C)(C)C)CC1.CC(=O)O.CC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)O)cc2cc(Br)cn2c1C(C)N1CCCCC1.Cc1c(C(=O)OC(C)C)cc2cc(Br)cn2c1C(C)N1CCCCC1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cc3cc(Br)cn3c(C(C)N3CCCCC3)c2C)c(=O)[nH]1.[B].[H-].[Na+]
InChIInChI=1S/C25H31BrN4O2.C24H32BrN3O4.C20H27BrN2O2.C17H21BrN2O2.C14H14BrNO3.C9H18N2O2.C8H12N2O.C2H4O2.4CH4.B.Na.H/c1-15-10-16(2)28-25(32)22(15)13-27-24(31)21-12-20-11-19(26)14-30(20)23(17(21)3)18(4)29-8-6-5-7-9-29;1-15(2)31-22(29)20-13-19-12-18(25)14-28(19)21(16(20)3)17(4)26-8-10-27(11-9-26)23(30)32-24(5,6)7;1-13(2)25-20(24)18-11-17-10-16(21)12-23(17)19(14(18)3)15(4)22-8-6-5-7-9-22;1-11-15(17(21)22)9-14-8-13(18)10-20(14)16(11)12(2)19-6-4-3-5-7-19;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5-3-6(2)10-8(11)7(5)4-9;1-2(3)4;;;;;;;/h10-12,14,18H,5-9,13H2,1-4H3,(H,27,31)(H,28,32);12-15H,4,8-11H2,1-3,5-7H3;10-13,15H,5-9H2,1-4H3;8-10,12H,3-7H2,1-2H3,(H,21,22);5-7H,4H2,1-3H3;10H,4-7H2,1-3H3;3H,4,9H2,1-2H3,(H,10,11);1H3,(H,3,4);4*1H4;;;/q;;;;;;;;;;;;;+1;-1
InChIKeyMZSYBJWQNSLVPR-UHFFFAOYSA-N
XLogP23.31
TPSA397.53 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002600.18
LogP ≤ 523.31
H-Bond Donors ≤ 57
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 157492212?
The IUPAC name of CID 157492212 (CID 157492212) is not available.
What is the SMILES notation for CID 157492212?
The canonical SMILES for CID 157492212 is C.C.C.C.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(Br)cn12)N1CCN(C(=O)OC(C)(C)C)CC1.CC(=O)O.CC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)O)cc2cc(Br)cn2c1C(C)N1CCCCC1.Cc1c(C(=O)OC(C)C)cc2cc(Br)cn2c1C(C)N1CCCCC1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cc3cc(Br)cn3c(C(C)N3CCCCC3)c2C)c(=O)[nH]1.[B].[H-].[Na+].
What is the InChIKey of CID 157492212?
The InChIKey is MZSYBJWQNSLVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4O2.C24H32BrN3O4.C20H27BrN2O2.C17H21BrN2O2.C14H14BrNO3.C9H18N2O2.C8H12N2O.C2H4O2.4CH4.B.Na.H/c1-15-10-16(2)28-25(32)22(15)13-27-24(31)21-12-20-11-19(26)14-30(20)23(17(21)3)18(4)29-8-6-5-7-9-29;1-15(2)31-22(29)20-13-19-12-18(25)14-28(19)21(16(20)3)17(4)26-8-10-27(11-9-26)23(30)32-24(5,6)7;1-13(2)25-20(24)18-11-17-10-16(21)12-23(17)19(14(18)3)15(4)22-8-6-5-7-9-22;1-11-15(17(21)22)9-14-8-13(18)10-20(14)16(11)12(2)19-6-4-3-5-7-19;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5-3-6(2)10-8(11)7(5)4-9;1-2(3)4;;;;;;;/h10-12,14,18H,5-9,13H2,1-4H3,(H,27,31)(H,28,32);12-15H,4,8-11H2,1-3,5-7H3;10-13,15H,5-9H2,1-4H3;8-10,12H,3-7H2,1-2H3,(H,21,22);5-7H,4H2,1-3H3;10H,4-7H2,1-3H3;3H,4,9H2,1-2H3,(H,10,11);1H3,(H,3,4);4*1H4;;;/q;;;;;;;;;;;;;+1;-1.
What are the key properties of CID 157492212?
CID 157492212 has a molecular weight of 2600.18 g/mol, XLogP of 23.31, 20 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157492212 is sourced from PubChem (CID 157492212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).