CID 171817609

C31H31BrIN8O5- — CID 171817609

About CID 171817609

CID 171817609 (PubChem CID 171817609) has the molecular formula C31H31BrIN8O5- and a molecular weight of 802.45 g/mol.

Molecular Properties

• Compound Name: CID 171817609
• PubChem CID: 171817609
• Molecular Formula: C31H31BrIN8O5-
• Molecular Weight: 802.45 g/mol
• Exact Mass: 801.07
• IUPAC Name: —
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C4COC(C)(C)O4)[I-][C@@H]23)c2cnc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C31H31BrIN8O5/c1-15-6-7-24(32)37-27(15)38-28(44)21-9-31(23-14-45-30(4,5)46-23)29(33-31)41(21)25(43)13-40-22-12-36-20(18-10-34-17(3)35-11-18)8-19(22)26(39-40)16(2)42/h6-8,10-12,21,23,29H,9,13-14H2,1-5H3,(H,37,38,44)/q-1/t21-,23?,29-,31-/m0/s1
• InChIKey: WQLWNGKQODFRDN-PXNIKRQDSA-N
• XLogP: 0.42
• TPSA: 154.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.45
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 171817609?

The IUPAC name of CID 171817609 (CID 171817609) is not available.

What is the SMILES notation for CID 171817609?

The canonical SMILES for CID 171817609 is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C4COC(C)(C)O4)[I-][C@@H]23)c2cnc(-c3cnc(C)nc3)cc12.

What is the InChIKey of CID 171817609?

The InChIKey is WQLWNGKQODFRDN-PXNIKRQDSA-N. The full InChI is InChI=1S/C31H31BrIN8O5/c1-15-6-7-24(32)37-27(15)38-28(44)21-9-31(23-14-45-30(4,5)46-23)29(33-31)41(21)25(43)13-40-22-12-36-20(18-10-34-17(3)35-11-18)8-19(22)26(39-40)16(2)42/h6-8,10-12,21,23,29H,9,13-14H2,1-5H3,(H,37,38,44)/q-1/t21-,23?,29-,31-/m0/s1.

What are the key properties of CID 171817609?

CID 171817609 has a molecular weight of 802.45 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171817609 is sourced from PubChem (CID 171817609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).