CID 160711739

C166H173Br2I2N17O37S6 — CID 160711739

IUPAC—
SMILESCC(=O)Nc1ccc2c(c1)c1cc3c(cc1n2C)oc(C)[n+]3CCCCCC(=O)O.CCC[n+]1c(C)oc2cc3oc4ccccc4c3cc21.COSC#CC#CC#COCCn1c(C)[n+](C)c2cc3oc4ccccc4c3cc21.Cc1n(CCCS(=O)(=O)[O-])c2cc3c(cc2[n+]1C)c1ccccc1n3C.Cc1oc2cc3[nH]c4ccc(S(=O)(=O)[O-])cc4c3cc2[n+]1CCCCCC(=O)O.Cc1oc2cc3c(cc2[n+]1C)c1ccccc1n3CCCS(=O)(=O)O.Cc1oc2cc3c(cc2[n+]1CCCCCC(=O)O)c1cc(N(CCCS(=O)(=O)[O-])CCCS(=O)(=O)O)ccc1n3C.Cc1oc2cc3oc4ccccc4c3cc2[n+]1CCCC(=O)O.[Br-].[Br-].[I-].[I-].[O-]O
InChIInChI=1S/C27H35N3O9S2.C24H19N2O3S.C23H25N3O4.C20H20N2O6S.C19H21N3O3S.C18H18N2O4S.C18H15NO4.C17H16NO2.2BrH.2HI.H2O2/c1-19-30(13-5-3-4-8-27(31)32)25-17-22-21-16-20(9-10-23(21)28(2)24(22)18-26(25)39-19)29(11-6-14-40(33,34)35)12-7-15-41(36,37)38;1-18-25(2)21-17-24-20(19-10-6-7-11-23(19)29-24)16-22(21)26(18)12-14-28-13-8-4-5-9-15-30-27-3;1-14(27)24-16-8-9-19-17(11-16)18-12-21-22(13-20(18)25(19)3)30-15(2)26(21)10-6-4-5-7-23(28)29;1-12-22(8-4-2-3-5-20(23)24)18-10-15-14-9-13(29(25,26)27)6-7-16(14)21-17(15)11-19(18)28-12;1-13-20(2)18-11-15-14-7-4-5-8-16(14)21(3)17(15)12-19(18)22(13)9-6-10-26(23,24)25;1-12-19(2)17-10-14-13-6-3-4-7-15(13)20(8-5-9-25(21,22)23)16(14)11-18(17)24-12;1-11-19(8-4-7-18(20)21)14-9-13-12-5-2-3-6-15(12)23-16(13)10-17(14)22-11;1-3-8-18-11(2)19-17-10-16-13(9-14(17)18)12-6-4-5-7-15(12)20-16;;;;;1-2/h9-10,16-18H,3-8,11-15H2,1-2H3,(H2-,31,32,33,34,35,36,37,38);6-7,10-11,16-17H,12,14H2,1-3H3;8-9,11-13H,4-7,10H2,1-3H3,(H-,24,27,28,29);6-7,9-11,21H,2-5,8H2,1H3,(H-,23,24,25,26,27);4-5,7-8,11-12H,6,9-10H2,1-3H3;3-4,6-7,10-11H,5,8-9H2,1-2H3;2-3,5-6,9-10H,4,7-8H2,1H3;4-7,9-10H,3,8H2,1-2H3;4*1H;1-2H/q;+1;;;;;;+1;;;;;/p-2
InChIKeyOFLPJQRUDBAAEH-UHFFFAOYSA-L
MW3604.31 g/mol
LogP15.01
Rot. Bonds47

About CID 160711739

CID 160711739 (PubChem CID 160711739) has the molecular formula C166H173Br2I2N17O37S6 and a molecular weight of 3604.31 g/mol.

Molecular Properties

Compound NameCID 160711739
PubChem CID160711739
Molecular FormulaC166H173Br2I2N17O37S6
Molecular Weight3604.31 g/mol
Exact Mass3599.70
IUPAC Name—
SMILESCC(=O)Nc1ccc2c(c1)c1cc3c(cc1n2C)oc(C)[n+]3CCCCCC(=O)O.CCC[n+]1c(C)oc2cc3oc4ccccc4c3cc21.COSC#CC#CC#COCCn1c(C)[n+](C)c2cc3oc4ccccc4c3cc21.Cc1n(CCCS(=O)(=O)[O-])c2cc3c(cc2[n+]1C)c1ccccc1n3C.Cc1oc2cc3[nH]c4ccc(S(=O)(=O)[O-])cc4c3cc2[n+]1CCCCCC(=O)O.Cc1oc2cc3c(cc2[n+]1C)c1ccccc1n3CCCS(=O)(=O)O.Cc1oc2cc3c(cc2[n+]1CCCCCC(=O)O)c1cc(N(CCCS(=O)(=O)[O-])CCCS(=O)(=O)O)ccc1n3C.Cc1oc2cc3oc4ccccc4c3cc2[n+]1CCCC(=O)O.[Br-].[Br-].[I-].[I-].[O-]O
InChIInChI=1S/C27H35N3O9S2.C24H19N2O3S.C23H25N3O4.C20H20N2O6S.C19H21N3O3S.C18H18N2O4S.C18H15NO4.C17H16NO2.2BrH.2HI.H2O2/c1-19-30(13-5-3-4-8-27(31)32)25-17-22-21-16-20(9-10-23(21)28(2)24(22)18-26(25)39-19)29(11-6-14-40(33,34)35)12-7-15-41(36,37)38;1-18-25(2)21-17-24-20(19-10-6-7-11-23(19)29-24)16-22(21)26(18)12-14-28-13-8-4-5-9-15-30-27-3;1-14(27)24-16-8-9-19-17(11-16)18-12-21-22(13-20(18)25(19)3)30-15(2)26(21)10-6-4-5-7-23(28)29;1-12-22(8-4-2-3-5-20(23)24)18-10-15-14-9-13(29(25,26)27)6-7-16(14)21-17(15)11-19(18)28-12;1-13-20(2)18-11-15-14-7-4-5-8-16(14)21(3)17(15)12-19(18)22(13)9-6-10-26(23,24)25;1-12-19(2)17-10-14-13-6-3-4-7-15(13)20(8-5-9-25(21,22)23)16(14)11-18(17)24-12;1-11-19(8-4-7-18(20)21)14-9-13-12-5-2-3-6-15(12)23-16(13)10-17(14)22-11;1-3-8-18-11(2)19-17-10-16-13(9-14(17)18)12-6-4-5-7-15(12)20-16;;;;;1-2/h9-10,16-18H,3-8,11-15H2,1-2H3,(H2-,31,32,33,34,35,36,37,38);6-7,10-11,16-17H,12,14H2,1-3H3;8-9,11-13H,4-7,10H2,1-3H3,(H-,24,27,28,29);6-7,9-11,21H,2-5,8H2,1H3,(H-,23,24,25,26,27);4-5,7-8,11-12H,6,9-10H2,1-3H3;3-4,6-7,10-11H,5,8-9H2,1-2H3;2-3,5-6,9-10H,4,7-8H2,1H3;4-7,9-10H,3,8H2,1-2H3;4*1H;1-2H/q;+1;;;;;;+1;;;;;/p-2
InChIKeyOFLPJQRUDBAAEH-UHFFFAOYSA-L
XLogP15.01
TPSA718.30 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds47
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003604.31
LogP ≤ 515.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160711739?
The IUPAC name of CID 160711739 (CID 160711739) is not available.
What is the SMILES notation for CID 160711739?
The canonical SMILES for CID 160711739 is CC(=O)Nc1ccc2c(c1)c1cc3c(cc1n2C)oc(C)[n+]3CCCCCC(=O)O.CCC[n+]1c(C)oc2cc3oc4ccccc4c3cc21.COSC#CC#CC#COCCn1c(C)[n+](C)c2cc3oc4ccccc4c3cc21.Cc1n(CCCS(=O)(=O)[O-])c2cc3c(cc2[n+]1C)c1ccccc1n3C.Cc1oc2cc3[nH]c4ccc(S(=O)(=O)[O-])cc4c3cc2[n+]1CCCCCC(=O)O.Cc1oc2cc3c(cc2[n+]1C)c1ccccc1n3CCCS(=O)(=O)O.Cc1oc2cc3c(cc2[n+]1CCCCCC(=O)O)c1cc(N(CCCS(=O)(=O)[O-])CCCS(=O)(=O)O)ccc1n3C.Cc1oc2cc3oc4ccccc4c3cc2[n+]1CCCC(=O)O.[Br-].[Br-].[I-].[I-].[O-]O.
What is the InChIKey of CID 160711739?
The InChIKey is OFLPJQRUDBAAEH-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H35N3O9S2.C24H19N2O3S.C23H25N3O4.C20H20N2O6S.C19H21N3O3S.C18H18N2O4S.C18H15NO4.C17H16NO2.2BrH.2HI.H2O2/c1-19-30(13-5-3-4-8-27(31)32)25-17-22-21-16-20(9-10-23(21)28(2)24(22)18-26(25)39-19)29(11-6-14-40(33,34)35)12-7-15-41(36,37)38;1-18-25(2)21-17-24-20(19-10-6-7-11-23(19)29-24)16-22(21)26(18)12-14-28-13-8-4-5-9-15-30-27-3;1-14(27)24-16-8-9-19-17(11-16)18-12-21-22(13-20(18)25(19)3)30-15(2)26(21)10-6-4-5-7-23(28)29;1-12-22(8-4-2-3-5-20(23)24)18-10-15-14-9-13(29(25,26)27)6-7-16(14)21-17(15)11-19(18)28-12;1-13-20(2)18-11-15-14-7-4-5-8-16(14)21(3)17(15)12-19(18)22(13)9-6-10-26(23,24)25;1-12-19(2)17-10-14-13-6-3-4-7-15(13)20(8-5-9-25(21,22)23)16(14)11-18(17)24-12;1-11-19(8-4-7-18(20)21)14-9-13-12-5-2-3-6-15(12)23-16(13)10-17(14)22-11;1-3-8-18-11(2)19-17-10-16-13(9-14(17)18)12-6-4-5-7-15(12)20-16;;;;;1-2/h9-10,16-18H,3-8,11-15H2,1-2H3,(H2-,31,32,33,34,35,36,37,38);6-7,10-11,16-17H,12,14H2,1-3H3;8-9,11-13H,4-7,10H2,1-3H3,(H-,24,27,28,29);6-7,9-11,21H,2-5,8H2,1H3,(H-,23,24,25,26,27);4-5,7-8,11-12H,6,9-10H2,1-3H3;3-4,6-7,10-11H,5,8-9H2,1-2H3;2-3,5-6,9-10H,4,7-8H2,1H3;4-7,9-10H,3,8H2,1-2H3;4*1H;1-2H/q;+1;;;;;;+1;;;;;/p-2.
What are the key properties of CID 160711739?
CID 160711739 has a molecular weight of 3604.31 g/mol, XLogP of 15.01, 47 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160711739 is sourced from PubChem (CID 160711739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).