2-[[6-chloro-4-[4-[(E)-2-[4-[[6-chloro-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid

C32H24Cl2N10O18S6 — CID 136705251

About 2-[[6-chloro-4-[4-[(E)-2-[4-[[6-chloro-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid

2-[[6-chloro-4-[4-[(E)-2-[4-[[6-chloro-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid (PubChem CID 136705251) has the molecular formula C32H24Cl2N10O18S6 and a molecular weight of 1099.90 g/mol. Its IUPAC name is 2-[[6-chloro-4-[4-[(E)-2-[4-[[6-chloro-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[6-chloro-4-[4-[(E)-2-[4-[[6-chloro-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid
• PubChem CID: 136705251
• Molecular Formula: C32H24Cl2N10O18S6
• Molecular Weight: 1099.90 g/mol
• Exact Mass: 1097.90
• IUPAC Name: 2-[[6-chloro-4-[4-[(E)-2-[4-[[6-chloro-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid
• SMILES: O=S(=O)(O)c1ccc(S(=O)(=O)O)c(/N=c2\[nH]c(Cl)n/c(=N\c3ccc(/C=C/c4ccc(/N=c5\nc(Cl)[nH]/c(=N/c6cc(S(=O)(=O)O)ccc6S(=O)(=O)O)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)[nH]2)c1
• InChI: InChI=1S/C32H24Cl2N10O18S6/c33-27-39-29(43-31(41-27)37-21-13-19(63(45,46)47)7-9-23(21)65(51,52)53)35-17-5-3-15(25(11-17)67(57,58)59)1-2-16-4-6-18(12-26(16)68(60,61)62)36-30-40-28(34)42-32(44-30)38-22-14-20(64(48,49)50)8-10-24(22)66(54,55)56/h1-14H,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H2,35,37,39,41,43)(H2,36,38,40,42,44)/b2-1+
• InChIKey: QIWDKOFDLKGZCX-OWOJBTEDSA-N
• XLogP: 1.68
• TPSA: 464.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.90
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-4-[4-[(E)-2-[4-[[6-chloro-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid?

The IUPAC name of 2-[[6-chloro-4-[4-[(E)-2-[4-[[6-chloro-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid (CID 136705251) is 2-[[6-chloro-4-[4-[(E)-2-[4-[[6-chloro-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid.

What is the SMILES notation for 2-[[6-chloro-4-[4-[(E)-2-[4-[[6-chloro-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid?

The canonical SMILES for 2-[[6-chloro-4-[4-[(E)-2-[4-[[6-chloro-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid is O=S(=O)(O)c1ccc(S(=O)(=O)O)c(/N=c2\[nH]c(Cl)n/c(=N\c3ccc(/C=C/c4ccc(/N=c5\nc(Cl)[nH]/c(=N/c6cc(S(=O)(=O)O)ccc6S(=O)(=O)O)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)[nH]2)c1.

What is the InChIKey of 2-[[6-chloro-4-[4-[(E)-2-[4-[[6-chloro-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid?

The InChIKey is QIWDKOFDLKGZCX-OWOJBTEDSA-N. The full InChI is InChI=1S/C32H24Cl2N10O18S6/c33-27-39-29(43-31(41-27)37-21-13-19(63(45,46)47)7-9-23(21)65(51,52)53)35-17-5-3-15(25(11-17)67(57,58)59)1-2-16-4-6-18(12-26(16)68(60,61)62)36-30-40-28(34)42-32(44-30)38-22-14-20(64(48,49)50)8-10-24(22)66(54,55)56/h1-14H,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H2,35,37,39,41,43)(H2,36,38,40,42,44)/b2-1+.

What are the key properties of 2-[[6-chloro-4-[4-[(E)-2-[4-[[6-chloro-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid?

2-[[6-chloro-4-[4-[(E)-2-[4-[[6-chloro-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid has a molecular weight of 1099.90 g/mol, XLogP of 1.68, 12 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-chloro-4-[4-[(E)-2-[4-[[6-chloro-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 136705251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).