4-[2-[2-[2-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

C61H67N9O11S2 — CID 159891619

About 4-[2-[2-[2-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

4-[2-[2-[2-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (PubChem CID 159891619) has the molecular formula C61H67N9O11S2 and a molecular weight of 1166.39 g/mol. Its IUPAC name is 4-[2-[2-[2-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• PubChem CID: 159891619
• Molecular Formula: C61H67N9O11S2
• Molecular Weight: 1166.39 g/mol
• Exact Mass: 1165.44
• IUPAC Name: 4-[2-[2-[2-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(CC(NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)cc2)N(CCCCS(=O)(=O)[O-])c2ccccc21
• InChI: InChI=1S/C61H67N9O11S2/c1-60(2)46-16-5-7-18-49(46)69(32-9-11-34-82(75,76)77)51(60)30-24-40-14-13-15-41(25-31-52-61(3,4)47-17-6-8-19-50(47)70(52)33-10-12-35-83(78,79)80)54(40)81-45-28-20-39(21-29-45)36-48(58(73)74)66-56(71)42-22-26-43(27-23-42)63-37-44-38-64-55-53(65-44)57(72)68-59(62)67-55/h5-8,16-31,38,48H,9-15,32-37H2,1-4H3,(H7-,62,63,64,66,67,68,71,72,73,74,75,76,77,78,79,80)
• InChIKey: NUVAJPGEDMWANE-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 303.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1166.39
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[2-[2-[2-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[2-[2-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (CID 159891619) is 4-[2-[2-[2-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[2-[2-[2-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[2-[2-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(CC(NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)cc2)N(CCCCS(=O)(=O)[O-])c2ccccc21.

What is the InChIKey of 4-[2-[2-[2-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The InChIKey is NUVAJPGEDMWANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H67N9O11S2/c1-60(2)46-16-5-7-18-49(46)69(32-9-11-34-82(75,76)77)51(60)30-24-40-14-13-15-41(25-31-52-61(3,4)47-17-6-8-19-50(47)70(52)33-10-12-35-83(78,79)80)54(40)81-45-28-20-39(21-29-45)36-48(58(73)74)66-56(71)42-22-26-43(27-23-42)63-37-44-38-64-55-53(65-44)57(72)68-59(62)67-55/h5-8,16-31,38,48H,9-15,32-37H2,1-4H3,(H7-,62,63,64,66,67,68,71,72,73,74,75,76,77,78,79,80).

What are the key properties of 4-[2-[2-[2-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

4-[2-[2-[2-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate has a molecular weight of 1166.39 g/mol, XLogP of 8.38, 23 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 159891619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).