2-[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]hexoxy]-2-oxoethoxy]acetic acid

C73H73N4O12S+ — CID 169073261

About 2-[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]hexoxy]-2-oxoethoxy]acetic acid

2-[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]hexoxy]-2-oxoethoxy]acetic acid (PubChem CID 169073261) has the molecular formula C73H73N4O12S+ and a molecular weight of 1230.47 g/mol. Its IUPAC name is 2-[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]hexoxy]-2-oxoethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]hexoxy]-2-oxoethoxy]acetic acid
• PubChem CID: 169073261
• Molecular Formula: C73H73N4O12S+
• Molecular Weight: 1230.47 g/mol
• Exact Mass: 1229.49
• IUPAC Name: 2-[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]hexoxy]-2-oxoethoxy]acetic acid
• SMILES: COc1ccc(C(OCC(CCCCNC(=O)C2CCN(S(=O)(=O)c3ccccc3-c3c4cc/c(=[N+]5/CCc6ccccc65)cc-4oc4cc(N5CCc6ccccc65)ccc34)CC2)COC(=O)COCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C73H72N4O12S/c1-84-59-29-23-55(24-30-59)73(54-17-4-3-5-18-54,56-25-31-60(85-2)32-26-56)88-47-50(46-87-70(80)49-86-48-69(78)79)14-12-13-39-74-72(81)53-35-40-75(41-36-53)90(82,83)68-22-11-8-19-63(68)71-61-33-27-57(76-42-37-51-15-6-9-20-64(51)76)44-66(61)89-67-45-58(28-34-62(67)71)77-43-38-52-16-7-10-21-65(52)77/h3-11,15-34,44-45,50,53H,12-14,35-43,46-49H2,1-2H3,(H-,74,78,79,81)/p+1
• InChIKey: SMSHTYPIUKYSAK-UHFFFAOYSA-O
• XLogP: 11.53
• TPSA: 186.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1230.47
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]hexoxy]-2-oxoethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]hexoxy]-2-oxoethoxy]acetic acid (CID 169073261) is 2-[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]hexoxy]-2-oxoethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]hexoxy]-2-oxoethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]hexoxy]-2-oxoethoxy]acetic acid is COc1ccc(C(OCC(CCCCNC(=O)C2CCN(S(=O)(=O)c3ccccc3-c3c4cc/c(=[N+]5/CCc6ccccc65)cc-4oc4cc(N5CCc6ccccc65)ccc34)CC2)COC(=O)COCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]hexoxy]-2-oxoethoxy]acetic acid?

The InChIKey is SMSHTYPIUKYSAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C73H72N4O12S/c1-84-59-29-23-55(24-30-59)73(54-17-4-3-5-18-54,56-25-31-60(85-2)32-26-56)88-47-50(46-87-70(80)49-86-48-69(78)79)14-12-13-39-74-72(81)53-35-40-75(41-36-53)90(82,83)68-22-11-8-19-63(68)71-61-33-27-57(76-42-37-51-15-6-9-20-64(51)76)44-66(61)89-67-45-58(28-34-62(67)71)77-43-38-52-16-7-10-21-65(52)77/h3-11,15-34,44-45,50,53H,12-14,35-43,46-49H2,1-2H3,(H-,74,78,79,81)/p+1.

What are the key properties of 2-[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]hexoxy]-2-oxoethoxy]acetic acid?

2-[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]hexoxy]-2-oxoethoxy]acetic acid has a molecular weight of 1230.47 g/mol, XLogP of 11.53, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]hexoxy]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 169073261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).