1-amino-4-[3-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

C31H24ClN7O14S4 — CID 136674679

IUPAC1-amino-4-[3-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)O)c(/N=c3\nc(Nc4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)nc(Cl)[nH]3)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C31H24ClN7O14S4/c32-29-37-30(35-15-5-8-17(9-6-15)54(42,43)12-11-53-57(50,51)52)39-31(38-29)36-20-13-16(7-10-22(20)55(44,45)46)34-21-14-23(56(47,48)49)26(33)25-24(21)27(40)18-3-1-2-4-19(18)28(25)41/h1-10,13-14,34H,11-12,33H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,35,36,37,38,39)
InChIKeyPBTWNLIOBPXINR-UHFFFAOYSA-N
MW882.29 g/mol
LogP2.62
Rot. Bonds12

About 1-amino-4-[3-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-[3-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 136674679) has the molecular formula C31H24ClN7O14S4 and a molecular weight of 882.29 g/mol. Its IUPAC name is 1-amino-4-[3-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-[3-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID136674679
Molecular FormulaC31H24ClN7O14S4
Molecular Weight882.29 g/mol
Exact Mass881.00
IUPAC Name1-amino-4-[3-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)O)c(/N=c3\nc(Nc4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)nc(Cl)[nH]3)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C31H24ClN7O14S4/c32-29-37-30(35-15-5-8-17(9-6-15)54(42,43)12-11-53-57(50,51)52)39-31(38-29)36-20-13-16(7-10-22(20)55(44,45)46)34-21-14-23(56(47,48)49)26(33)25-24(21)27(40)18-3-1-2-4-19(18)28(25)41/h1-10,13-14,34H,11-12,33H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,35,36,37,38,39)
InChIKeyPBTWNLIOBPXINR-UHFFFAOYSA-N
XLogP2.62
TPSA344.63 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.29
LogP ≤ 52.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[3-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-[3-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid (CID 136674679) is 1-amino-4-[3-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-[3-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-[3-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)O)c(/N=c3\nc(Nc4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)nc(Cl)[nH]3)c2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-[3-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is PBTWNLIOBPXINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN7O14S4/c32-29-37-30(35-15-5-8-17(9-6-15)54(42,43)12-11-53-57(50,51)52)39-31(38-29)36-20-13-16(7-10-22(20)55(44,45)46)34-21-14-23(56(47,48)49)26(33)25-24(21)27(40)18-3-1-2-4-19(18)28(25)41/h1-10,13-14,34H,11-12,33H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,35,36,37,38,39).
What are the key properties of 1-amino-4-[3-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4-[3-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 882.29 g/mol, XLogP of 2.62, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[3-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 136674679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).