phenyl-[3-(3-phenylsulfanylpropylamino)propyl]-[6-[N-[3-(3-phenylsulfanylpropylamino)propyl]anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium

C55H57N4O4S3+ — CID 154627296

About phenyl-[3-(3-phenylsulfanylpropylamino)propyl]-[6-[N-[3-(3-phenylsulfanylpropylamino)propyl]anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium

phenyl-[3-(3-phenylsulfanylpropylamino)propyl]-[6-[N-[3-(3-phenylsulfanylpropylamino)propyl]anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium (PubChem CID 154627296) has the molecular formula C55H57N4O4S3+ and a molecular weight of 934.29 g/mol. Its IUPAC name is phenyl-[3-(3-phenylsulfanylpropylamino)propyl]-[6-[N-[3-(3-phenylsulfanylpropylamino)propyl]anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium.

Molecular Properties

• Compound Name: phenyl-[3-(3-phenylsulfanylpropylamino)propyl]-[6-[N-[3-(3-phenylsulfanylpropylamino)propyl]anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium
• PubChem CID: 154627296
• Molecular Formula: C55H57N4O4S3+
• Molecular Weight: 934.29 g/mol
• Exact Mass: 933.35
• IUPAC Name: phenyl-[3-(3-phenylsulfanylpropylamino)propyl]-[6-[N-[3-(3-phenylsulfanylpropylamino)propyl]anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium
• SMILES: O=S(=O)(O)c1ccccc1-c1c2cc/c(=[N+](/CCCNCCCSc3ccccc3)c3ccccc3)cc-2oc2cc(N(CCCNCCCSc3ccccc3)c3ccccc3)ccc12
• InChI: InChI=1S/C55H56N4O4S3/c60-66(61,62)54-28-14-13-27-51(54)55-49-31-29-45(58(43-19-5-1-6-20-43)37-15-33-56-35-17-39-64-47-23-9-3-10-24-47)41-52(49)63-53-42-46(30-32-50(53)55)59(44-21-7-2-8-22-44)38-16-34-57-36-18-40-65-48-25-11-4-12-26-48/h1-14,19-32,41-42,56-57H,15-18,33-40H2/p+1
• InChIKey: KYMNVTPPKNWAJK-UHFFFAOYSA-O
• XLogP: 12.02
• TPSA: 97.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.29
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl-[3-(3-phenylsulfanylpropylamino)propyl]-[6-[N-[3-(3-phenylsulfanylpropylamino)propyl]anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium?

The IUPAC name of phenyl-[3-(3-phenylsulfanylpropylamino)propyl]-[6-[N-[3-(3-phenylsulfanylpropylamino)propyl]anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium (CID 154627296) is phenyl-[3-(3-phenylsulfanylpropylamino)propyl]-[6-[N-[3-(3-phenylsulfanylpropylamino)propyl]anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium.

What is the SMILES notation for phenyl-[3-(3-phenylsulfanylpropylamino)propyl]-[6-[N-[3-(3-phenylsulfanylpropylamino)propyl]anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium?

The canonical SMILES for phenyl-[3-(3-phenylsulfanylpropylamino)propyl]-[6-[N-[3-(3-phenylsulfanylpropylamino)propyl]anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium is O=S(=O)(O)c1ccccc1-c1c2cc/c(=[N+](/CCCNCCCSc3ccccc3)c3ccccc3)cc-2oc2cc(N(CCCNCCCSc3ccccc3)c3ccccc3)ccc12.

What is the InChIKey of phenyl-[3-(3-phenylsulfanylpropylamino)propyl]-[6-[N-[3-(3-phenylsulfanylpropylamino)propyl]anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium?

The InChIKey is KYMNVTPPKNWAJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H56N4O4S3/c60-66(61,62)54-28-14-13-27-51(54)55-49-31-29-45(58(43-19-5-1-6-20-43)37-15-33-56-35-17-39-64-47-23-9-3-10-24-47)41-52(49)63-53-42-46(30-32-50(53)55)59(44-21-7-2-8-22-44)38-16-34-57-36-18-40-65-48-25-11-4-12-26-48/h1-14,19-32,41-42,56-57H,15-18,33-40H2/p+1.

What are the key properties of phenyl-[3-(3-phenylsulfanylpropylamino)propyl]-[6-[N-[3-(3-phenylsulfanylpropylamino)propyl]anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium?

phenyl-[3-(3-phenylsulfanylpropylamino)propyl]-[6-[N-[3-(3-phenylsulfanylpropylamino)propyl]anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium has a molecular weight of 934.29 g/mol, XLogP of 12.02, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl-[3-(3-phenylsulfanylpropylamino)propyl]-[6-[N-[3-(3-phenylsulfanylpropylamino)propyl]anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium is sourced from PubChem (CID 154627296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).