CID 167547330

C66H86BBrCl5I29N12O8- — CID 167547330

IUPAC—

SMILESCC(C)N1CCn2nc3c(c2C1=O)CCCC3.CC(C)N1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)CC3.CCOC(=O)c1c2c(nn1CCBr)CCCC2.CCOC(=O)c1c2c(nn1CCNC(C)C)CCCC2.II(I)I(I)I.II(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I.O=C(Cl)c1ccc(Cl)c(Cl)c1.[2H][B][3H]

InChIInChI=1S/C19H20Cl2N4O2.C15H25N3O2.C13H19N3O.C12H17BrN2O2.C7H3Cl3O.BH2.I12.I11.I6/c1-11(2)24-7-8-25-17(19(24)27)13-10-23(6-5-16(13)22-25)18(26)12-3-4-14(20)15(21)9-12;1-4-20-15(19)14-12-7-5-6-8-13(12)17-18(14)10-9-16-11(2)3;1-9(2)15-7-8-16-12(13(15)17)10-5-3-4-6-11(10)14-16;1-2-17-12(16)11-9-5-3-4-6-10(9)14-15(11)8-7-13;8-5-2-1-4(7(10)11)3-6(5)9;;1-8(2)10(5)12(7)11(6)9(3)4;1-7-9(4)11(6)10(5)8(2)3;1-5(2)6(3)4/h3-4,9,11H,5-8,10H2,1-2H3;11,16H,4-10H2,1-3H3;9H,3-8H2,1-2H3;2-8H2,1H3;1-3H;1H2;;;/q;;;;;;;-1;/i;;;;;1TD;;;

InChIKeyOXMPHHDNARTMTE-WYJVXDOPSA-N

MW5126.70 g/mol

LogP33.41

Rot. Bonds23

About CID 167547330

CID 167547330 (PubChem CID 167547330) has the molecular formula C66H86BBrCl5I29N12O8- and a molecular weight of 5126.70 g/mol.

Molecular Properties

Compound Name	CID 167547330
PubChem CID	167547330
Molecular Formula	C66H86BBrCl5I29N12O8-
Molecular Weight	5126.70 g/mol
Exact Mass	5122.69
IUPAC Name	—
SMILES	CC(C)N1CCn2nc3c(c2C1=O)CCCC3.CC(C)N1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)CC3.CCOC(=O)c1c2c(nn1CCBr)CCCC2.CCOC(=O)c1c2c(nn1CCNC(C)C)CCCC2.II(I)I(I)I.II(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I.O=C(Cl)c1ccc(Cl)c(Cl)c1.[2H][B][3H]
InChI	InChI=1S/C19H20Cl2N4O2.C15H25N3O2.C13H19N3O.C12H17BrN2O2.C7H3Cl3O.BH2.I12.I11.I6/c1-11(2)24-7-8-25-17(19(24)27)13-10-23(6-5-16(13)22-25)18(26)12-3-4-14(20)15(21)9-12;1-4-20-15(19)14-12-7-5-6-8-13(12)17-18(14)10-9-16-11(2)3;1-9(2)15-7-8-16-12(13(15)17)10-5-3-4-6-11(10)14-16;1-2-17-12(16)11-9-5-3-4-6-10(9)14-15(11)8-7-13;8-5-2-1-4(7(10)11)3-6(5)9;;1-8(2)10(5)12(7)11(6)9(3)4;1-7-9(4)11(6)10(5)8(2)3;1-5(2)6(3)4/h3-4,9,11H,5-8,10H2,1-2H3;11,16H,4-10H2,1-3H3;9H,3-8H2,1-2H3;2-8H2,1H3;1-3H;1H2;;;/q;;;;;;;-1;/i;;;;;1TD;;;
InChIKey	OXMPHHDNARTMTE-WYJVXDOPSA-N
XLogP	33.41
TPSA	213.91 Å²
H-Bond Donors	1
H-Bond Acceptors	17
Rotatable Bonds	23
Heavy Atoms	122
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5126.70
LogP ≤ 5	33.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 167547330?

The IUPAC name of CID 167547330 (CID 167547330) is not available.

What is the SMILES notation for CID 167547330?

The canonical SMILES for CID 167547330 is CC(C)N1CCn2nc3c(c2C1=O)CCCC3.CC(C)N1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)CC3.CCOC(=O)c1c2c(nn1CCBr)CCCC2.CCOC(=O)c1c2c(nn1CCNC(C)C)CCCC2.II(I)I(I)I.II(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I.O=C(Cl)c1ccc(Cl)c(Cl)c1.[2H][B][3H].

What is the InChIKey of CID 167547330?

The InChIKey is OXMPHHDNARTMTE-WYJVXDOPSA-N. The full InChI is InChI=1S/C19H20Cl2N4O2.C15H25N3O2.C13H19N3O.C12H17BrN2O2.C7H3Cl3O.BH2.I12.I11.I6/c1-11(2)24-7-8-25-17(19(24)27)13-10-23(6-5-16(13)22-25)18(26)12-3-4-14(20)15(21)9-12;1-4-20-15(19)14-12-7-5-6-8-13(12)17-18(14)10-9-16-11(2)3;1-9(2)15-7-8-16-12(13(15)17)10-5-3-4-6-11(10)14-16;1-2-17-12(16)11-9-5-3-4-6-10(9)14-15(11)8-7-13;8-5-2-1-4(7(10)11)3-6(5)9;;1-8(2)10(5)12(7)11(6)9(3)4;1-7-9(4)11(6)10(5)8(2)3;1-5(2)6(3)4/h3-4,9,11H,5-8,10H2,1-2H3;11,16H,4-10H2,1-3H3;9H,3-8H2,1-2H3;2-8H2,1H3;1-3H;1H2;;;/q;;;;;;;-1;/i;;;;;1TD;;;.

What are the key properties of CID 167547330?

CID 167547330 has a molecular weight of 5126.70 g/mol, XLogP of 33.41, 23 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167547330 is sourced from PubChem (CID 167547330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).