CID 159421287

C98H124Br6Cl3F3N19O14S29+ — CID 159421287

IUPAC—

SMILESBrc1ccc(C2CC2)cn1.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)Nc1nc(Br)ccc1C1CC1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1nc(Br)ccc1C1CC1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.CS(=O)(=O)Cl.Cl.Cl.Cn1ccnc1.Nc1nc(Br)ccc1C1CC1.O=C(Nc1nc(Br)ccc1C1CC1)[C@@H]1C[C@@H](F)CN1.O[n+]1cc(C2CC2)ccc1Br.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S

InChIInChI=1S/C18H23BrFN3O3.C16H14N4O3.C13H15BrFN3O.C12H17BrN2.C10H16FNO4.C8H9BrN2.C8H9BrNO.C8H8BrN.C4H6N2.CH3ClO2S.2ClH.S7.S6.S5.S4.S3.S2.H2S/c1-18(2,3)26-17(25)23-9-11(20)8-13(23)16(24)22-15-12(10-4-5-10)6-7-14(19)21-15;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;14-11-4-3-9(7-1-2-7)12(17-11)18-13(19)10-5-8(15)6-16-10;1-12(2,3)15-11-9(8-4-5-8)6-7-10(13)14-11;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;9-7-4-3-6(5-1-2-5)8(10)11-7;9-8-4-3-7(5-10(8)11)6-1-2-6;9-8-4-3-7(5-10-8)6-1-2-6;1-6-3-2-5-4-6;1-5(2,3)4;;;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h6-7,10-11,13H,4-5,8-9H2,1-3H3,(H,21,22,24);3-7H,8H2,1-2H3,(H,22,23);3-4,7-8,10,16H,1-2,5-6H2,(H,17,18,19);6-8H,4-5H2,1-3H3,(H,14,15);6-7H,4-5H2,1-3H3,(H,13,14);3-5H,1-2H2,(H2,10,11);3-6,11H,1-2H2;3-6H,1-2H2;2-4H,1H3;1H3;2*1H;;;;;;;1H2/q;;;;;;+1;;;;;;;;;;;;/t11-,13+;;8-,10+;;6-,7+;;;;;;;;;;;;;;/m1.1.1............../s1

InChIKeySZDBPDJZILTNMB-UCUXTUSRSA-N

MW3364.91 g/mol

LogP22.18

Rot. Bonds16

About CID 159421287

CID 159421287 (PubChem CID 159421287) has the molecular formula C98H124Br6Cl3F3N19O14S29+ and a molecular weight of 3364.91 g/mol.

Molecular Properties

Compound Name	CID 159421287
PubChem CID	159421287
Molecular Formula	C98H124Br6Cl3F3N19O14S29+
Molecular Weight	3364.91 g/mol
Exact Mass	3353.56
IUPAC Name	—
SMILES	Brc1ccc(C2CC2)cn1.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)Nc1nc(Br)ccc1C1CC1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1nc(Br)ccc1C1CC1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.CS(=O)(=O)Cl.Cl.Cl.Cn1ccnc1.Nc1nc(Br)ccc1C1CC1.O=C(Nc1nc(Br)ccc1C1CC1)[C@@H]1C[C@@H](F)CN1.O[n+]1cc(C2CC2)ccc1Br.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S
InChI	InChI=1S/C18H23BrFN3O3.C16H14N4O3.C13H15BrFN3O.C12H17BrN2.C10H16FNO4.C8H9BrN2.C8H9BrNO.C8H8BrN.C4H6N2.CH3ClO2S.2ClH.S7.S6.S5.S4.S3.S2.H2S/c1-18(2,3)26-17(25)23-9-11(20)8-13(23)16(24)22-15-12(10-4-5-10)6-7-14(19)21-15;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;14-11-4-3-9(7-1-2-7)12(17-11)18-13(19)10-5-8(15)6-16-10;1-12(2,3)15-11-9(8-4-5-8)6-7-10(13)14-11;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;9-7-4-3-6(5-1-2-5)8(10)11-7;9-8-4-3-7(5-10(8)11)6-1-2-6;9-8-4-3-7(5-10-8)6-1-2-6;1-6-3-2-5-4-6;1-5(2,3)4;;;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h6-7,10-11,13H,4-5,8-9H2,1-3H3,(H,21,22,24);3-7H,8H2,1-2H3,(H,22,23);3-4,7-8,10,16H,1-2,5-6H2,(H,17,18,19);6-8H,4-5H2,1-3H3,(H,14,15);6-7H,4-5H2,1-3H3,(H,13,14);3-5H,1-2H2,(H2,10,11);3-6,11H,1-2H2;3-6H,1-2H2;2-4H,1H3;1H3;2*1H;;;;;;;1H2/q;;;;;;+1;;;;;;;;;;;;/t11-,13+;;8-,10+;;6-,7+;;;;;;;;;;;;;;/m1.1.1............../s1
InChIKey	SZDBPDJZILTNMB-UCUXTUSRSA-N
XLogP	22.18
TPSA	443.15 Å²
H-Bond Donors	8
H-Bond Acceptors	38
Rotatable Bonds	16
Heavy Atoms	172
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3364.91
LogP ≤ 5	22.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159421287?

The IUPAC name of CID 159421287 (CID 159421287) is not available.

What is the SMILES notation for CID 159421287?

The canonical SMILES for CID 159421287 is Brc1ccc(C2CC2)cn1.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)Nc1nc(Br)ccc1C1CC1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1nc(Br)ccc1C1CC1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.CS(=O)(=O)Cl.Cl.Cl.Cn1ccnc1.Nc1nc(Br)ccc1C1CC1.O=C(Nc1nc(Br)ccc1C1CC1)[C@@H]1C[C@@H](F)CN1.O[n+]1cc(C2CC2)ccc1Br.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S.

What is the InChIKey of CID 159421287?

The InChIKey is SZDBPDJZILTNMB-UCUXTUSRSA-N. The full InChI is InChI=1S/C18H23BrFN3O3.C16H14N4O3.C13H15BrFN3O.C12H17BrN2.C10H16FNO4.C8H9BrN2.C8H9BrNO.C8H8BrN.C4H6N2.CH3ClO2S.2ClH.S7.S6.S5.S4.S3.S2.H2S/c1-18(2,3)26-17(25)23-9-11(20)8-13(23)16(24)22-15-12(10-4-5-10)6-7-14(19)21-15;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;14-11-4-3-9(7-1-2-7)12(17-11)18-13(19)10-5-8(15)6-16-10;1-12(2,3)15-11-9(8-4-5-8)6-7-10(13)14-11;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;9-7-4-3-6(5-1-2-5)8(10)11-7;9-8-4-3-7(5-10(8)11)6-1-2-6;9-8-4-3-7(5-10-8)6-1-2-6;1-6-3-2-5-4-6;1-5(2,3)4;;;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h6-7,10-11,13H,4-5,8-9H2,1-3H3,(H,21,22,24);3-7H,8H2,1-2H3,(H,22,23);3-4,7-8,10,16H,1-2,5-6H2,(H,17,18,19);6-8H,4-5H2,1-3H3,(H,14,15);6-7H,4-5H2,1-3H3,(H,13,14);3-5H,1-2H2,(H2,10,11);3-6,11H,1-2H2;3-6H,1-2H2;2-4H,1H3;1H3;2*1H;;;;;;;1H2/q;;;;;;+1;;;;;;;;;;;;/t11-,13+;;8-,10+;;6-,7+;;;;;;;;;;;;;;/m1.1.1............../s1.

What are the key properties of CID 159421287?

CID 159421287 has a molecular weight of 3364.91 g/mol, XLogP of 22.18, 16 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159421287 is sourced from PubChem (CID 159421287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).