N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-1,3-benzoxazol-3-yl]acetamide

C46H55N6O8S2+ — CID 76577057

About N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-1,3-benzoxazol-3-yl]acetamide

N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-1,3-benzoxazol-3-yl]acetamide (PubChem CID 76577057) has the molecular formula C46H55N6O8S2+ and a molecular weight of 884.11 g/mol. Its IUPAC name is N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-1,3-benzoxazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-1,3-benzoxazol-3-yl]acetamide
• PubChem CID: 76577057
• Molecular Formula: C46H55N6O8S2+
• Molecular Weight: 884.11 g/mol
• Exact Mass: 883.35
• IUPAC Name: N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-1,3-benzoxazol-3-yl]acetamide
• SMILES: O=C(CN1c2ccccc2OC1C=Cc1ccc(N(CCO)CCO)cc1)NCCSSCCNC(=O)C[n+]1c(C=Cc2ccc(N(CCO)CCO)cc2)oc2ccccc21
• InChI: InChI=1S/C46H54N6O8S2/c53-27-23-49(24-28-54)37-15-9-35(10-16-37)13-19-45-51(39-5-1-3-7-41(39)59-45)33-43(57)47-21-31-61-62-32-22-48-44(58)34-52-40-6-2-4-8-42(40)60-46(52)20-14-36-11-17-38(18-12-36)50(25-29-55)26-30-56/h1-20,45,53-56H,21-34H2,(H-,47,48,57,58)/p+1
• InChIKey: KVEGGXLSPCZCFL-UHFFFAOYSA-O
• XLogP: 4.03
• TPSA: 175.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.11
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-1,3-benzoxazol-3-yl]acetamide?

The IUPAC name of N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-1,3-benzoxazol-3-yl]acetamide (CID 76577057) is N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-1,3-benzoxazol-3-yl]acetamide.

What is the SMILES notation for N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-1,3-benzoxazol-3-yl]acetamide?

The canonical SMILES for N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-1,3-benzoxazol-3-yl]acetamide is O=C(CN1c2ccccc2OC1C=Cc1ccc(N(CCO)CCO)cc1)NCCSSCCNC(=O)C[n+]1c(C=Cc2ccc(N(CCO)CCO)cc2)oc2ccccc21.

What is the InChIKey of N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-1,3-benzoxazol-3-yl]acetamide?

The InChIKey is KVEGGXLSPCZCFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H54N6O8S2/c53-27-23-49(24-28-54)37-15-9-35(10-16-37)13-19-45-51(39-5-1-3-7-41(39)59-45)33-43(57)47-21-31-61-62-32-22-48-44(58)34-52-40-6-2-4-8-42(40)60-46(52)20-14-36-11-17-38(18-12-36)50(25-29-55)26-30-56/h1-20,45,53-56H,21-34H2,(H-,47,48,57,58)/p+1.

What are the key properties of N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-1,3-benzoxazol-3-yl]acetamide?

N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-1,3-benzoxazol-3-yl]acetamide has a molecular weight of 884.11 g/mol, XLogP of 4.03, 25 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-1,3-benzoxazol-3-yl]acetamide is sourced from PubChem (CID 76577057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).