CID 157214033

C113H145BrIN16O24Y- — CID 157214033

About CID 157214033

CID 157214033 (PubChem CID 157214033) has the molecular formula C113H145BrIN16O24Y- and a molecular weight of 2409.21 g/mol.

Molecular Properties

• Compound Name: CID 157214033
• PubChem CID: 157214033
• Molecular Formula: C113H145BrIN16O24Y-
• Molecular Weight: 2409.21 g/mol
• Exact Mass: 2406.80
• IUPAC Name: —
• SMILES: C.C#CCOCCOCCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCCOCCOCC#Cc1ccnc2c1c1ccccc1n2C1CCC(=O)NC1=O.CC(C)(C)OC(=O)NCCOCCOCCCc1ccnc2c1c1ccccc1n2C1CCC(=O)NC1=O.CCOC(C)=O.NCCOCCOCCCc1ccnc2c1c1ccccc1n2C1CCC(=O)NC1=O.O=C1CCC(n2c3ccccc3c3c(Br)ccnc32)C(=O)N1.[3H]I.[CH3-].[Y]
• InChI: InChI=1S/C28H36N4O6.C28H32N4O6.C23H28N4O4.C16H12BrN3O2.C12H21NO4.C4H8O2.CH4.CH3.HI.Y/c2*1-28(2,3)38-27(35)30-14-16-37-18-17-36-15-6-7-19-12-13-29-25-24(19)20-8-4-5-9-21(20)32(25)22-10-11-23(33)31-26(22)34;24-10-13-31-15-14-30-12-3-4-16-9-11-25-22-21(16)17-5-1-2-6-18(17)27(22)19-7-8-20(28)26-23(19)29;17-10-7-8-18-15-14(10)9-3-1-2-4-11(9)20(15)12-5-6-13(21)19-16(12)22;1-5-7-15-9-10-16-8-6-13-11(14)17-12(2,3)4;1-3-6-4(2)5;;;;/h4-5,8-9,12-13,22H,6-7,10-11,14-18H2,1-3H3,(H,30,35)(H,31,33,34);4-5,8-9,12-13,22H,10-11,14-18H2,1-3H3,(H,30,35)(H,31,33,34);1-2,5-6,9,11,19H,3-4,7-8,10,12-15,24H2,(H,26,28,29);1-4,7-8,12H,5-6H2,(H,19,21,22);1H,6-10H2,2-4H3,(H,13,14);3H2,1-2H3;1H4;1H3;1H;/q;;;;;;;-1;;/i/hT
• InChIKey: SCNYELZFZNUQTC-MNYXATJNSA-N
• XLogP: 15.20
• TPSA: 497.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 38
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2409.21
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157214033?

The IUPAC name of CID 157214033 (CID 157214033) is not available.

What is the SMILES notation for CID 157214033?

The canonical SMILES for CID 157214033 is C.C#CCOCCOCCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCCOCCOCC#Cc1ccnc2c1c1ccccc1n2C1CCC(=O)NC1=O.CC(C)(C)OC(=O)NCCOCCOCCCc1ccnc2c1c1ccccc1n2C1CCC(=O)NC1=O.CCOC(C)=O.NCCOCCOCCCc1ccnc2c1c1ccccc1n2C1CCC(=O)NC1=O.O=C1CCC(n2c3ccccc3c3c(Br)ccnc32)C(=O)N1.[3H]I.[CH3-].[Y].

What is the InChIKey of CID 157214033?

The InChIKey is SCNYELZFZNUQTC-MNYXATJNSA-N. The full InChI is InChI=1S/C28H36N4O6.C28H32N4O6.C23H28N4O4.C16H12BrN3O2.C12H21NO4.C4H8O2.CH4.CH3.HI.Y/c2*1-28(2,3)38-27(35)30-14-16-37-18-17-36-15-6-7-19-12-13-29-25-24(19)20-8-4-5-9-21(20)32(25)22-10-11-23(33)31-26(22)34;24-10-13-31-15-14-30-12-3-4-16-9-11-25-22-21(16)17-5-1-2-6-18(17)27(22)19-7-8-20(28)26-23(19)29;17-10-7-8-18-15-14(10)9-3-1-2-4-11(9)20(15)12-5-6-13(21)19-16(12)22;1-5-7-15-9-10-16-8-6-13-11(14)17-12(2,3)4;1-3-6-4(2)5;;;;/h4-5,8-9,12-13,22H,6-7,10-11,14-18H2,1-3H3,(H,30,35)(H,31,33,34);4-5,8-9,12-13,22H,10-11,14-18H2,1-3H3,(H,30,35)(H,31,33,34);1-2,5-6,9,11,19H,3-4,7-8,10,12-15,24H2,(H,26,28,29);1-4,7-8,12H,5-6H2,(H,19,21,22);1H,6-10H2,2-4H3,(H,13,14);3H2,1-2H3;1H4;1H3;1H;/q;;;;;;;-1;;/i/hT.

What are the key properties of CID 157214033?

CID 157214033 has a molecular weight of 2409.21 g/mol, XLogP of 15.20, 38 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157214033 is sourced from PubChem (CID 157214033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).