3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate

C39H46N6O15S3 — CID 164577302

About 3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate

3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate (PubChem CID 164577302) has the molecular formula C39H46N6O15S3 and a molecular weight of 935.02 g/mol. Its IUPAC name is 3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate.

Molecular Properties

• Compound Name: 3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate
• PubChem CID: 164577302
• Molecular Formula: C39H46N6O15S3
• Molecular Weight: 935.02 g/mol
• Exact Mass: 934.22
• IUPAC Name: 3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate
• SMILES: Nc1ccc2c(-c3ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCCC4SCC5NC(=O)NC54)cc3C(=O)O)c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc2c1S(=O)(=O)[O-]
• InChI: InChI=1S/C39H46N6O15S3/c40-26-9-7-23-31(24-8-10-27(41)36(63(54,55)56)34(24)60-33(23)35(26)62(51,52)53)22-6-5-21(19-25(22)38(48)49)37(47)43-12-14-58-16-18-59-17-15-57-13-11-42-30(46)4-2-1-3-29-32-28(20-61-29)44-39(50)45-32/h5-10,19,28-29,32,40H,1-4,11-18,20,41H2,(H,42,46)(H,43,47)(H,48,49)(H2,44,45,50)(H,51,52,53)(H,54,55,56)
• InChIKey: JTJDSSCOHFNWMO-UHFFFAOYSA-N
• XLogP: -0.08
• TPSA: 340.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.02
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate?

The IUPAC name of 3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate (CID 164577302) is 3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate.

What is the SMILES notation for 3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate?

The canonical SMILES for 3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate is Nc1ccc2c(-c3ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCCC4SCC5NC(=O)NC54)cc3C(=O)O)c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc2c1S(=O)(=O)[O-].

What is the InChIKey of 3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate?

The InChIKey is JTJDSSCOHFNWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O15S3/c40-26-9-7-23-31(24-8-10-27(41)36(63(54,55)56)34(24)60-33(23)35(26)62(51,52)53)22-6-5-21(19-25(22)38(48)49)37(47)43-12-14-58-16-18-59-17-15-57-13-11-42-30(46)4-2-1-3-29-32-28(20-61-29)44-39(50)45-32/h5-10,19,28-29,32,40H,1-4,11-18,20,41H2,(H,42,46)(H,43,47)(H,48,49)(H2,44,45,50)(H,51,52,53)(H,54,55,56).

What are the key properties of 3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate?

3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate has a molecular weight of 935.02 g/mol, XLogP of -0.08, 22 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate is sourced from PubChem (CID 164577302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).