CID 158493438

C84H104N21O15S3+ — CID 158493438

About CID 158493438

CID 158493438 (PubChem CID 158493438) has the molecular formula C84H104N21O15S3+ and a molecular weight of 1744.09 g/mol.

Molecular Properties

• Compound Name: CID 158493438
• PubChem CID: 158493438
• Molecular Formula: C84H104N21O15S3+
• Molecular Weight: 1744.09 g/mol
• Exact Mass: 1742.72
• IUPAC Name: —
• SMILES: CC1(CCOc2ccn(-c3ccc4c(n3)N3CC(CC3(C)C)OCCNC3=[C+]C=CC(=N3)S(=O)(=O)NC4=O)n2)CC1.CC1(CCOc2ccn(-c3ccc4c(n3)N3CC(CC3(C)C)OCCNc3cccc(n3)S(=O)(=O)NC4=O)n2)CC1.CC1(CCOc2ccn(-c3ccc4c(n3)N3CC(CC3(C)C)OCCNc3cccc(n3)S(=O)(=O)NC4=O)n2)CC1
• InChI: InChI=1S/2C28H35N7O5S.C28H33N7O5S/c3*1-27(2)17-19-18-34(27)25-20(26(36)33-41(37,38)24-6-4-5-21(30-24)29-13-16-39-19)7-8-22(31-25)35-14-9-23(32-35)40-15-12-28(3)10-11-28/h2*4-9,14,19H,10-13,15-18H2,1-3H3,(H,29,30)(H,33,36);4,6-9,14,19H,10-13,15-18H2,1-3H3,(H-,29,30,33,36)/p+1
• InChIKey: HIZFAQYNSADSLJ-UHFFFAOYSA-O
• XLogP: 8.78
• TPSA: 421.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 15
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1744.09
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158493438?

The IUPAC name of CID 158493438 (CID 158493438) is not available.

What is the SMILES notation for CID 158493438?

The canonical SMILES for CID 158493438 is CC1(CCOc2ccn(-c3ccc4c(n3)N3CC(CC3(C)C)OCCNC3=[C+]C=CC(=N3)S(=O)(=O)NC4=O)n2)CC1.CC1(CCOc2ccn(-c3ccc4c(n3)N3CC(CC3(C)C)OCCNc3cccc(n3)S(=O)(=O)NC4=O)n2)CC1.CC1(CCOc2ccn(-c3ccc4c(n3)N3CC(CC3(C)C)OCCNc3cccc(n3)S(=O)(=O)NC4=O)n2)CC1.

What is the InChIKey of CID 158493438?

The InChIKey is HIZFAQYNSADSLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/2C28H35N7O5S.C28H33N7O5S/c3*1-27(2)17-19-18-34(27)25-20(26(36)33-41(37,38)24-6-4-5-21(30-24)29-13-16-39-19)7-8-22(31-25)35-14-9-23(32-35)40-15-12-28(3)10-11-28/h2*4-9,14,19H,10-13,15-18H2,1-3H3,(H,29,30)(H,33,36);4,6-9,14,19H,10-13,15-18H2,1-3H3,(H-,29,30,33,36)/p+1.

What are the key properties of CID 158493438?

CID 158493438 has a molecular weight of 1744.09 g/mol, XLogP of 8.78, 15 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158493438 is sourced from PubChem (CID 158493438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).