6,13-dichloro-10-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid

C40H32Cl2N14O18S5 — CID 163804373

IUPAC6,13-dichloro-10-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid
SMILESO=S(=O)(O)CCNc1nc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc3c(c2S(=O)(=O)O)Oc2c(Cl)c4c(c(Cl)c2=N3)Oc2c(ccc(Nc3nc(NCCO)nc(Nc5ccc(S(=O)(=O)O)cc5)n3)c2S(=O)(=O)O)N=4)n1
InChIInChI=1S/C40H32Cl2N14O18S5/c41-25-28-32(74-30-22(48-28)10-12-24(34(30)79(70,71)72)50-40-54-36(44-14-16-75(58,59)60)52-38(56-40)46-18-3-7-20(8-4-18)77(64,65)66)26(42)27-31(25)73-29-21(47-27)9-11-23(33(29)78(67,68)69)49-39-53-35(43-13-15-57)51-37(55-39)45-17-1-5-19(6-2-17)76(61,62)63/h1-12,57H,13-16H2,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H3,43,45,49,51,53,55)(H3,44,46,50,52,54,56)
InChIKeyNHSTXIWWAXPLHW-UHFFFAOYSA-N
MW1228.02 g/mol
LogP4.14
Rot. Bonds19

About 6,13-dichloro-10-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid

6,13-dichloro-10-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid (PubChem CID 163804373) has the molecular formula C40H32Cl2N14O18S5 and a molecular weight of 1228.02 g/mol. Its IUPAC name is 6,13-dichloro-10-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid.

Molecular Properties

Compound Name6,13-dichloro-10-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid
PubChem CID163804373
Molecular FormulaC40H32Cl2N14O18S5
Molecular Weight1228.02 g/mol
Exact Mass1226.00
IUPAC Name6,13-dichloro-10-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid
SMILESO=S(=O)(O)CCNc1nc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc3c(c2S(=O)(=O)O)Oc2c(Cl)c4c(c(Cl)c2=N3)Oc2c(ccc(Nc3nc(NCCO)nc(Nc5ccc(S(=O)(=O)O)cc5)n3)c2S(=O)(=O)O)N=4)n1
InChIInChI=1S/C40H32Cl2N14O18S5/c41-25-28-32(74-30-22(48-28)10-12-24(34(30)79(70,71)72)50-40-54-36(44-14-16-75(58,59)60)52-38(56-40)46-18-3-7-20(8-4-18)77(64,65)66)26(42)27-31(25)73-29-21(47-27)9-11-23(33(29)78(67,68)69)49-39-53-35(43-13-15-57)51-37(55-39)45-17-1-5-19(6-2-17)76(61,62)63/h1-12,57H,13-16H2,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H3,43,45,49,51,53,55)(H3,44,46,50,52,54,56)
InChIKeyNHSTXIWWAXPLHW-UHFFFAOYSA-N
XLogP4.14
TPSA484.78 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.02
LogP ≤ 54.14
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 6,13-dichloro-10-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-dichloro-10-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid?
The IUPAC name of 6,13-dichloro-10-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid (CID 163804373) is 6,13-dichloro-10-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid.
What is the SMILES notation for 6,13-dichloro-10-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid?
The canonical SMILES for 6,13-dichloro-10-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid is O=S(=O)(O)CCNc1nc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc3c(c2S(=O)(=O)O)Oc2c(Cl)c4c(c(Cl)c2=N3)Oc2c(ccc(Nc3nc(NCCO)nc(Nc5ccc(S(=O)(=O)O)cc5)n3)c2S(=O)(=O)O)N=4)n1.
What is the InChIKey of 6,13-dichloro-10-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid?
The InChIKey is NHSTXIWWAXPLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32Cl2N14O18S5/c41-25-28-32(74-30-22(48-28)10-12-24(34(30)79(70,71)72)50-40-54-36(44-14-16-75(58,59)60)52-38(56-40)46-18-3-7-20(8-4-18)77(64,65)66)26(42)27-31(25)73-29-21(47-27)9-11-23(33(29)78(67,68)69)49-39-53-35(43-13-15-57)51-37(55-39)45-17-1-5-19(6-2-17)76(61,62)63/h1-12,57H,13-16H2,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H3,43,45,49,51,53,55)(H3,44,46,50,52,54,56).
What are the key properties of 6,13-dichloro-10-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid?
6,13-dichloro-10-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid has a molecular weight of 1228.02 g/mol, XLogP of 4.14, 19 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-dichloro-10-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid is sourced from PubChem (CID 163804373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).