2-[(2Z)-2-[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonic acid

C31H24ClN7O16S5 — CID 23520330

About 2-[(2Z)-2-[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonic acid

2-[(2Z)-2-[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonic acid (PubChem CID 23520330) has the molecular formula C31H24ClN7O16S5 and a molecular weight of 946.35 g/mol. Its IUPAC name is 2-[(2Z)-2-[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 23520330
• Molecular Formula: C31H24ClN7O16S5
• Molecular Weight: 946.35 g/mol
• Exact Mass: 944.96
• IUPAC Name: 2-[(2Z)-2-[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonic acid
• SMILES: O=C1/C(=N/Nc2ccc3c(S(=O)(=O)O)cccc3c2S(=O)(=O)O)C(S(=O)(=O)O)=Cc2cc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)n3)ccc21
• InChI: InChI=1S/C31H24ClN7O16S5/c32-29-35-30(33-17-4-7-19(8-5-17)56(41,42)13-12-55-60(52,53)54)37-31(36-29)34-18-6-9-20-16(14-18)15-25(58(46,47)48)26(27(20)40)39-38-23-11-10-21-22(28(23)59(49,50)51)2-1-3-24(21)57(43,44)45/h1-11,14-15,38H,12-13H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,33,34,35,36,37)/b39-26+
• InChIKey: SEUGJRXIOXVZFL-JBFMKSPFSA-N
• XLogP: 3.14
• TPSA: 365.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.35
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 2-[(2Z)-2-[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonic acid (CID 23520330) is 2-[(2Z)-2-[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 2-[(2Z)-2-[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 2-[(2Z)-2-[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonic acid is O=C1/C(=N/Nc2ccc3c(S(=O)(=O)O)cccc3c2S(=O)(=O)O)C(S(=O)(=O)O)=Cc2cc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)n3)ccc21.

What is the InChIKey of 2-[(2Z)-2-[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonic acid?

The InChIKey is SEUGJRXIOXVZFL-JBFMKSPFSA-N. The full InChI is InChI=1S/C31H24ClN7O16S5/c32-29-35-30(33-17-4-7-19(8-5-17)56(41,42)13-12-55-60(52,53)54)37-31(36-29)34-18-6-9-20-16(14-18)15-25(58(46,47)48)26(27(20)40)39-38-23-11-10-21-22(28(23)59(49,50)51)2-1-3-24(21)57(43,44)45/h1-11,14-15,38H,12-13H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,33,34,35,36,37)/b39-26+.

What are the key properties of 2-[(2Z)-2-[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonic acid?

2-[(2Z)-2-[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonic acid has a molecular weight of 946.35 g/mol, XLogP of 3.14, 14 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 23520330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).