5-[2-[2-[2-[3-[4-[[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methylamino]butyl]phenoxy]-3-[2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentane-1-sulfonic acid

C56H77N4O11S2+ — CID 101404629

About 5-[2-[2-[2-[3-[4-[[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methylamino]butyl]phenoxy]-3-[2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentane-1-sulfonic acid

5-[2-[2-[2-[3-[4-[[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methylamino]butyl]phenoxy]-3-[2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentane-1-sulfonic acid (PubChem CID 101404629) has the molecular formula C56H77N4O11S2+ and a molecular weight of 1046.38 g/mol. Its IUPAC name is 5-[2-[2-[2-[3-[4-[[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methylamino]butyl]phenoxy]-3-[2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentane-1-sulfonic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[3-[4-[[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methylamino]butyl]phenoxy]-3-[2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentane-1-sulfonic acid
• PubChem CID: 101404629
• Molecular Formula: C56H77N4O11S2+
• Molecular Weight: 1046.38 g/mol
• Exact Mass: 1045.50
• IUPAC Name: 5-[2-[2-[2-[3-[4-[[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methylamino]butyl]phenoxy]-3-[2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentane-1-sulfonic acid
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2cccc(CCCCNC[C@H]3O[C@@H](O)[C@H](N)[C@@H](O)[C@@H]3O)c2)N(CCCCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C56H76N4O11S2/c1-55(2)43-24-7-9-26-45(43)59(33-13-5-15-35-72(64,65)66)48(55)30-28-40-21-18-22-41(29-31-49-56(3,4)44-25-8-10-27-46(44)60(49)34-14-6-16-36-73(67,68)69)53(40)70-42-23-17-20-39(37-42)19-11-12-32-58-38-47-51(61)52(62)50(57)54(63)71-47/h7-10,17,20,23-31,37,47,50-52,54,58,61-63H,5-6,11-16,18-19,21-22,32-36,38,57H2,1-4H3,(H-,64,65,66,67,68,69)/p+1/t47-,50-,51-,52-,54-/m1/s1
• InChIKey: PLXHMZIHIRIAFA-VGKMVDFXSA-O
• XLogP: 7.54
• TPSA: 232.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1046.38
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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 5-[2-[2-[2-[3-[4-[[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methylamino]butyl]phenoxy]-3-[2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentane-1-sulfonic acid?

The IUPAC name of 5-[2-[2-[2-[3-[4-[[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methylamino]butyl]phenoxy]-3-[2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentane-1-sulfonic acid (CID 101404629) is 5-[2-[2-[2-[3-[4-[[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methylamino]butyl]phenoxy]-3-[2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentane-1-sulfonic acid.

What is the SMILES notation for 5-[2-[2-[2-[3-[4-[[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methylamino]butyl]phenoxy]-3-[2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentane-1-sulfonic acid?

The canonical SMILES for 5-[2-[2-[2-[3-[4-[[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methylamino]butyl]phenoxy]-3-[2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentane-1-sulfonic acid is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2cccc(CCCCNC[C@H]3O[C@@H](O)[C@H](N)[C@@H](O)[C@@H]3O)c2)N(CCCCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of 5-[2-[2-[2-[3-[4-[[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methylamino]butyl]phenoxy]-3-[2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentane-1-sulfonic acid?

The InChIKey is PLXHMZIHIRIAFA-VGKMVDFXSA-O. The full InChI is InChI=1S/C56H76N4O11S2/c1-55(2)43-24-7-9-26-45(43)59(33-13-5-15-35-72(64,65)66)48(55)30-28-40-21-18-22-41(29-31-49-56(3,4)44-25-8-10-27-46(44)60(49)34-14-6-16-36-73(67,68)69)53(40)70-42-23-17-20-39(37-42)19-11-12-32-58-38-47-51(61)52(62)50(57)54(63)71-47/h7-10,17,20,23-31,37,47,50-52,54,58,61-63H,5-6,11-16,18-19,21-22,32-36,38,57H2,1-4H3,(H-,64,65,66,67,68,69)/p+1/t47-,50-,51-,52-,54-/m1/s1.

What are the key properties of 5-[2-[2-[2-[3-[4-[[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methylamino]butyl]phenoxy]-3-[2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentane-1-sulfonic acid?

5-[2-[2-[2-[3-[4-[[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methylamino]butyl]phenoxy]-3-[2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentane-1-sulfonic acid has a molecular weight of 1046.38 g/mol, XLogP of 7.54, 24 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[3-[4-[[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methylamino]butyl]phenoxy]-3-[2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentane-1-sulfonic acid is sourced from PubChem (CID 101404629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).