CID 138670730

C36H45ClN2O7S — CID 138670730

About CID 138670730

CID 138670730 (PubChem CID 138670730) has the molecular formula C36H45ClN2O7S and a molecular weight of 685.28 g/mol.

Molecular Properties

• Compound Name: CID 138670730
• PubChem CID: 138670730
• Molecular Formula: C36H45ClN2O7S
• Molecular Weight: 685.28 g/mol
• Exact Mass: 684.26
• IUPAC Name: —
• SMILES: C[C@@H]1[C@@H](C)CCC[C@]2(OCCO[C@H]2C=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C36H45ClN2O7S/c1-23-5-3-14-36(33(20-40)44-15-16-46-36)30-10-7-27(30)19-39-21-35(13-4-6-25-17-28(37)9-11-29(25)35)22-45-32-12-8-26(18-31(32)39)34(41)38-47(42,43)24(23)2/h8-9,11-12,17-18,20,23-24,27,30,33H,3-7,10,13-16,19,21-22H2,1-2H3,(H,38,41)/t23-,24+,27-,30+,33-,35-,36-/m0/s1
• InChIKey: ZDTICKWNAGWYCX-NWVIEHEJSA-N
• XLogP: 5.46
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.28
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 138670730?

The IUPAC name of CID 138670730 (CID 138670730) is not available.

What is the SMILES notation for CID 138670730?

The canonical SMILES for CID 138670730 is C[C@@H]1[C@@H](C)CCC[C@]2(OCCO[C@H]2C=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of CID 138670730?

The InChIKey is ZDTICKWNAGWYCX-NWVIEHEJSA-N. The full InChI is InChI=1S/C36H45ClN2O7S/c1-23-5-3-14-36(33(20-40)44-15-16-46-36)30-10-7-27(30)19-39-21-35(13-4-6-25-17-28(37)9-11-29(25)35)22-45-32-12-8-26(18-31(32)39)34(41)38-47(42,43)24(23)2/h8-9,11-12,17-18,20,23-24,27,30,33H,3-7,10,13-16,19,21-22H2,1-2H3,(H,38,41)/t23-,24+,27-,30+,33-,35-,36-/m0/s1.

What are the key properties of CID 138670730?

CID 138670730 has a molecular weight of 685.28 g/mol, XLogP of 5.46, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 138670730 is sourced from PubChem (CID 138670730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).