3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[3-[6-[2-[(E,3E)-3-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl]-dimethylazanium

C42H64N6O8S3+2 — CID 58652397

About 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[3-[6-[2-[(E,3E)-3-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl]-dimethylazanium

3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[3-[6-[2-[(E,3E)-3-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl]-dimethylazanium (PubChem CID 58652397) has the molecular formula C42H64N6O8S3+2 and a molecular weight of 877.21 g/mol. Its IUPAC name is 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[3-[6-[2-[(E,3E)-3-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl]-dimethylazanium.

Molecular Properties

• Compound Name: 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[3-[6-[2-[(E,3E)-3-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl]-dimethylazanium
• PubChem CID: 58652397
• Molecular Formula: C42H64N6O8S3+2
• Molecular Weight: 877.21 g/mol
• Exact Mass: 876.39
• IUPAC Name: 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[3-[6-[2-[(E,3E)-3-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl]-dimethylazanium
• SMILES: CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCC[N+](C)(C)CCCNC(=O)C(N)CS)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(SOOO)ccc21
• InChI: InChI=1S/C42H62N6O8S3/c1-8-46-35-20-18-30(58-56-55-51)27-32(35)41(2,3)37(46)15-12-16-38-42(4,5)33-28-31(59(52,53)54)19-21-36(33)47(38)24-11-9-10-17-39(49)44-22-13-25-48(6,7)26-14-23-45-40(50)34(43)29-57/h12,15-16,18-21,27-28,34H,8-11,13-14,17,22-26,29,43H2,1-7H3,(H3-2,44,45,49,50,51,52,53,54,57)/p+2
• InChIKey: RHSWGPCRXMODLG-UHFFFAOYSA-P
• XLogP: 5.90
• TPSA: 183.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	877.21
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[3-[6-[2-[(E,3E)-3-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl]-dimethylazanium?

The IUPAC name of 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[3-[6-[2-[(E,3E)-3-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl]-dimethylazanium (CID 58652397) is 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[3-[6-[2-[(E,3E)-3-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl]-dimethylazanium.

What is the SMILES notation for 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[3-[6-[2-[(E,3E)-3-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl]-dimethylazanium?

The canonical SMILES for 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[3-[6-[2-[(E,3E)-3-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl]-dimethylazanium is CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCC[N+](C)(C)CCCNC(=O)C(N)CS)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(SOOO)ccc21.

What is the InChIKey of 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[3-[6-[2-[(E,3E)-3-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl]-dimethylazanium?

The InChIKey is RHSWGPCRXMODLG-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H62N6O8S3/c1-8-46-35-20-18-30(58-56-55-51)27-32(35)41(2,3)37(46)15-12-16-38-42(4,5)33-28-31(59(52,53)54)19-21-36(33)47(38)24-11-9-10-17-39(49)44-22-13-25-48(6,7)26-14-23-45-40(50)34(43)29-57/h12,15-16,18-21,27-28,34H,8-11,13-14,17,22-26,29,43H2,1-7H3,(H3-2,44,45,49,50,51,52,53,54,57)/p+2.

What are the key properties of 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[3-[6-[2-[(E,3E)-3-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl]-dimethylazanium?

3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[3-[6-[2-[(E,3E)-3-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl]-dimethylazanium has a molecular weight of 877.21 g/mol, XLogP of 5.90, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[3-[6-[2-[(E,3E)-3-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl]-dimethylazanium is sourced from PubChem (CID 58652397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).