CID 175768477

C42H46N12Na4O14S4 — CID 175768477

About CID 175768477

CID 175768477 (PubChem CID 175768477) has the molecular formula C42H46N12Na4O14S4 and a molecular weight of 1163.13 g/mol.

Molecular Properties

• Compound Name: CID 175768477
• PubChem CID: 175768477
• Molecular Formula: C42H46N12Na4O14S4
• Molecular Weight: 1163.13 g/mol
• Exact Mass: 1162.17
• IUPAC Name: —
• SMILES: CNc1ccc(/C=C/c2ccc(Nc3nc(Nc4ccc(S(=O)(=O)O)cc4)nc(N4CCOCC4)n3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.Cc1nc(Nc2ccc(S(=O)(=O)O)cc2)nc(N2CCOCC2)n1.[Na].[Na].[Na].[Na]
• InChI: InChI=1S/C28H29N7O10S3.C14H17N5O4S.4Na/c1-29-21-6-4-18(24(16-21)47(39,40)41)2-3-19-5-7-22(17-25(19)48(42,43)44)31-27-32-26(33-28(34-27)35-12-14-45-15-13-35)30-20-8-10-23(11-9-20)46(36,37)38;1-10-15-13(18-14(16-10)19-6-8-23-9-7-19)17-11-2-4-12(5-3-11)24(20,21)22;;;;/h2-11,16-17,29H,12-15H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,30,31,32,33,34);2-5H,6-9H2,1H3,(H,20,21,22)(H,15,16,17,18);;;;/b3-2+
• InChIKey: XQESDAXKAMZHMR-YWURNZKTSA-N
• XLogP: 2.63
• TPSA: 367.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.13
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 175768477?

The IUPAC name of CID 175768477 (CID 175768477) is not available.

What is the SMILES notation for CID 175768477?

The canonical SMILES for CID 175768477 is CNc1ccc(/C=C/c2ccc(Nc3nc(Nc4ccc(S(=O)(=O)O)cc4)nc(N4CCOCC4)n3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.Cc1nc(Nc2ccc(S(=O)(=O)O)cc2)nc(N2CCOCC2)n1.[Na].[Na].[Na].[Na].

What is the InChIKey of CID 175768477?

The InChIKey is XQESDAXKAMZHMR-YWURNZKTSA-N. The full InChI is InChI=1S/C28H29N7O10S3.C14H17N5O4S.4Na/c1-29-21-6-4-18(24(16-21)47(39,40)41)2-3-19-5-7-22(17-25(19)48(42,43)44)31-27-32-26(33-28(34-27)35-12-14-45-15-13-35)30-20-8-10-23(11-9-20)46(36,37)38;1-10-15-13(18-14(16-10)19-6-8-23-9-7-19)17-11-2-4-12(5-3-11)24(20,21)22;;;;/h2-11,16-17,29H,12-15H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,30,31,32,33,34);2-5H,6-9H2,1H3,(H,20,21,22)(H,15,16,17,18);;;;/b3-2+;;;;;.

What are the key properties of CID 175768477?

CID 175768477 has a molecular weight of 1163.13 g/mol, XLogP of 2.63, 15 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 175768477 is sourced from PubChem (CID 175768477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).