CID 157349285

About CID 157349285

CID 157349285 (PubChem CID 157349285) has the molecular formula C157H285Ga2I2N31O39 and a molecular weight of 3624.44 g/mol.

Molecular Properties

Compound Name	CID 157349285
PubChem CID	157349285
Molecular Formula	C157H285Ga2I2N31O39
Molecular Weight	3624.44 g/mol
Exact Mass	3620.79
IUPAC Name	—
SMILES	CC(=O)N(C(C)=O)C(C)=O.CC(=O)N(C(C)=O)C(C)=O.CC(C)(C)OC(=O)NCCCCCCCCCCC(=O)NCCCCC(CC(=O)CCCCN=[N+]=[N-])C(=O)NCCCCCCCCCCC(=O)N[Ga]I.CC(C)(C)OC(=O)NCCCCCCCCCCC(=O)NCCCC[C@H](CC(=O)CCCCN=[N+]=[N-])C(=O)O.CC(C)(C)OC(=O)NCCCCCCCCCCC(=O)ON1C(=O)CCC1=O.COC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C.COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)CC(=O)CCCCN=[N+]=[N-].NCCCCCCCCCCC(=O)N[Ga]I.[N-]=[N+]=NCCCCC(=O)CC(CCCCN)C(=O)O.[N-]=[N+]=NCCCCC(=O)O
InChI	InChI=1S/C39H73N7O6.C28H51N5O6.C20H34N2O6.C18H32N4O5.C12H22N4O3.C12H24N2O4.C11H24N2O.2C6H9NO3.C5H9N3O2.2Ga.2HI/c1-39(2,3)52-38(51)44-30-21-15-11-7-5-9-13-17-27-36(49)42-28-22-18-24-33(32-34(47)25-19-23-31-45-46-41)37(50)43-29-20-14-10-6-4-8-12-16-26-35(40)48;1-28(2,3)39-27(38)31-20-13-9-7-5-4-6-8-10-18-25(35)30-19-14-11-16-23(26(36)37)22-24(34)17-12-15-21-32-33-29;1-20(2,3)27-19(26)21-15-11-9-7-5-4-6-8-10-12-18(25)28-22-16(23)13-14-17(22)24;1-18(2,3)27-17(25)20-11-7-5-9-14(16(24)26-4)13-15(23)10-6-8-12-21-22-19;13-7-3-1-5-10(12(18)19)9-11(17)6-2-4-8-15-16-14;1-12(2,3)18-11(16)14-8-6-5-7-9(13)10(15)17-4;12-10-8-6-4-2-1-3-5-7-9-11(13)14;21-4(8)7(5(2)9)6(3)10;6-8-7-4-2-1-3-5(9)10;;;;/h33H,4-32H2,1-3H3,(H5,40,42,43,44,48,49,50,51);23H,4-22H2,1-3H3,(H,30,35)(H,31,38)(H,36,37);4-15H2,1-3H3,(H,21,26);14H,5-13H2,1-4H3,(H,20,25);10H,1-9,13H2,(H,18,19);9H,5-8,13H2,1-4H3,(H,14,16);1-10,12H2,(H2,13,14);21-3H3;1-4H2,(H,9,10);;;21H/q;;;;;;;;;;2+2;;/p-4/t;23-;;14-;;9-;;;;;;;;/m.1.1.0......../s1
InChIKey	BHIKXTRYMTUCLZ-GPARDXCKSA-J
XLogP	30.45
TPSA	1064.37 Å²
H-Bond Donors	16
H-Bond Acceptors	44
Rotatable Bonds	119
Heavy Atoms	231
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3624.44
LogP ≤ 5	30.45
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 157349285?

The IUPAC name of CID 157349285 (CID 157349285) is not available.

What is the SMILES notation for CID 157349285?

The canonical SMILES for CID 157349285 is CC(=O)N(C(C)=O)C(C)=O.CC(=O)N(C(C)=O)C(C)=O.CC(C)(C)OC(=O)NCCCCCCCCCCC(=O)NCCCCC(CC(=O)CCCCN=[N+]=[N-])C(=O)NCCCCCCCCCCC(=O)N[Ga]I.CC(C)(C)OC(=O)NCCCCCCCCCCC(=O)NCCCC[C@H](CC(=O)CCCCN=[N+]=[N-])C(=O)O.CC(C)(C)OC(=O)NCCCCCCCCCCC(=O)ON1C(=O)CCC1=O.COC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C.COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)CC(=O)CCCCN=[N+]=[N-].NCCCCCCCCCCC(=O)N[Ga]I.[N-]=[N+]=NCCCCC(=O)CC(CCCCN)C(=O)O.[N-]=[N+]=NCCCCC(=O)O.

What is the InChIKey of CID 157349285?

The InChIKey is BHIKXTRYMTUCLZ-GPARDXCKSA-J. The full InChI is InChI=1S/C39H73N7O6.C28H51N5O6.C20H34N2O6.C18H32N4O5.C12H22N4O3.C12H24N2O4.C11H24N2O.2C6H9NO3.C5H9N3O2.2Ga.2HI/c1-39(2,3)52-38(51)44-30-21-15-11-7-5-9-13-17-27-36(49)42-28-22-18-24-33(32-34(47)25-19-23-31-45-46-41)37(50)43-29-20-14-10-6-4-8-12-16-26-35(40)48;1-28(2,3)39-27(38)31-20-13-9-7-5-4-6-8-10-18-25(35)30-19-14-11-16-23(26(36)37)22-24(34)17-12-15-21-32-33-29;1-20(2,3)27-19(26)21-15-11-9-7-5-4-6-8-10-12-18(25)28-22-16(23)13-14-17(22)24;1-18(2,3)27-17(25)20-11-7-5-9-14(16(24)26-4)13-15(23)10-6-8-12-21-22-19;13-7-3-1-5-10(12(18)19)9-11(17)6-2-4-8-15-16-14;1-12(2,3)18-11(16)14-8-6-5-7-9(13)10(15)17-4;12-10-8-6-4-2-1-3-5-7-9-11(13)14;2*1-4(8)7(5(2)9)6(3)10;6-8-7-4-2-1-3-5(9)10;;;;/h33H,4-32H2,1-3H3,(H5,40,42,43,44,48,49,50,51);23H,4-22H2,1-3H3,(H,30,35)(H,31,38)(H,36,37);4-15H2,1-3H3,(H,21,26);14H,5-13H2,1-4H3,(H,20,25);10H,1-9,13H2,(H,18,19);9H,5-8,13H2,1-4H3,(H,14,16);1-10,12H2,(H2,13,14);2*1-3H3;1-4H2,(H,9,10);;;2*1H/q;;;;;;;;;;2*+2;;/p-4/t;23-;;14-;;9-;;;;;;;;/m.1.1.0......../s1.

What are the key properties of CID 157349285?

CID 157349285 has a molecular weight of 3624.44 g/mol, XLogP of 30.45, 119 rotatable bonds, 16 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157349285 is sourced from PubChem (CID 157349285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).