3-[[4-[[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6,13-dichloro-4,11-disulfo-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzoic acid

C44H38Cl2N14O15S3 — CID 20693517

IUPAC3-[[4-[[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6,13-dichloro-4,11-disulfo-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCCNc1nc(Nc2cccc(C(=O)O)c2)nc(Nc2ccc3c(c2S(=O)(=O)O)Oc2c(Cl)c4c(c(Cl)c2=N3)Oc2c(ccc(Nc3nc(Nc5ccccc5S(=O)(=O)O)nc(N(CCO)CCO)n3)c2S(=O)(=O)O)N=4)n1
InChIInChI=1S/C44H38Cl2N14O15S3/c1-2-14-47-39-54-40(48-21-7-5-6-20(19-21)38(63)64)56-41(55-39)52-25-12-10-23-32(36(25)77(68,69)70)74-34-28(45)31-35(29(46)30(34)49-23)75-33-24(50-31)11-13-26(37(33)78(71,72)73)53-43-57-42(58-44(59-43)60(15-17-61)16-18-62)51-22-8-3-4-9-27(22)76(65,66)67/h3-13,19,61-62H,2,14-18H2,1H3,(H,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H2,51,53,57,58,59)(H3,47,48,52,54,55,56)
InChIKeyYGNIDBDHXOZZFA-UHFFFAOYSA-N
MW1169.98 g/mol
LogP5.50
Rot. Bonds20

About 3-[[4-[[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6,13-dichloro-4,11-disulfo-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzoic acid

3-[[4-[[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6,13-dichloro-4,11-disulfo-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 20693517) has the molecular formula C44H38Cl2N14O15S3 and a molecular weight of 1169.98 g/mol. Its IUPAC name is 3-[[4-[[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6,13-dichloro-4,11-disulfo-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6,13-dichloro-4,11-disulfo-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID20693517
Molecular FormulaC44H38Cl2N14O15S3
Molecular Weight1169.98 g/mol
Exact Mass1168.12
IUPAC Name3-[[4-[[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6,13-dichloro-4,11-disulfo-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCCNc1nc(Nc2cccc(C(=O)O)c2)nc(Nc2ccc3c(c2S(=O)(=O)O)Oc2c(Cl)c4c(c(Cl)c2=N3)Oc2c(ccc(Nc3nc(Nc5ccccc5S(=O)(=O)O)nc(N(CCO)CCO)n3)c2S(=O)(=O)O)N=4)n1
InChIInChI=1S/C44H38Cl2N14O15S3/c1-2-14-47-39-54-40(48-21-7-5-6-20(19-21)38(63)64)56-41(55-39)52-25-12-10-23-32(36(25)77(68,69)70)74-34-28(45)31-35(29(46)30(34)49-23)75-33-24(50-31)11-13-26(37(33)78(71,72)73)53-43-57-42(58-44(59-43)60(15-17-61)16-18-62)51-22-8-3-4-9-27(22)76(65,66)67/h3-13,19,61-62H,2,14-18H2,1H3,(H,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H2,51,53,57,58,59)(H3,47,48,52,54,55,56)
InChIKeyYGNIDBDHXOZZFA-UHFFFAOYSA-N
XLogP5.50
TPSA424.78 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001169.98
LogP ≤ 55.50
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 3-[[4-[[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6,13-dichloro-4,11-disulfo-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6,13-dichloro-4,11-disulfo-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-[[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6,13-dichloro-4,11-disulfo-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 20693517) is 3-[[4-[[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6,13-dichloro-4,11-disulfo-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-[[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6,13-dichloro-4,11-disulfo-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-[[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6,13-dichloro-4,11-disulfo-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzoic acid is CCCNc1nc(Nc2cccc(C(=O)O)c2)nc(Nc2ccc3c(c2S(=O)(=O)O)Oc2c(Cl)c4c(c(Cl)c2=N3)Oc2c(ccc(Nc3nc(Nc5ccccc5S(=O)(=O)O)nc(N(CCO)CCO)n3)c2S(=O)(=O)O)N=4)n1.
What is the InChIKey of 3-[[4-[[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6,13-dichloro-4,11-disulfo-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is YGNIDBDHXOZZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38Cl2N14O15S3/c1-2-14-47-39-54-40(48-21-7-5-6-20(19-21)38(63)64)56-41(55-39)52-25-12-10-23-32(36(25)77(68,69)70)74-34-28(45)31-35(29(46)30(34)49-23)75-33-24(50-31)11-13-26(37(33)78(71,72)73)53-43-57-42(58-44(59-43)60(15-17-61)16-18-62)51-22-8-3-4-9-27(22)76(65,66)67/h3-13,19,61-62H,2,14-18H2,1H3,(H,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H2,51,53,57,58,59)(H3,47,48,52,54,55,56).
What are the key properties of 3-[[4-[[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6,13-dichloro-4,11-disulfo-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
3-[[4-[[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6,13-dichloro-4,11-disulfo-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 1169.98 g/mol, XLogP of 5.50, 20 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6,13-dichloro-4,11-disulfo-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 20693517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).