1-amino-4-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

C35H35N9O13S3 — CID 129145188

IUPAC1-amino-4-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESNCCOCCOCCNc1nc(Nc2ccccc2S(=O)(=O)O)nc(Nc2ccc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)cc2S(=O)(=O)O)n1
InChIInChI=1S/C35H35N9O13S3/c36-11-13-56-15-16-57-14-12-38-33-42-34(40-22-7-3-4-8-25(22)58(47,48)49)44-35(43-33)41-23-10-9-19(17-26(23)59(50,51)52)39-24-18-27(60(53,54)55)30(37)29-28(24)31(45)20-5-1-2-6-21(20)32(29)46/h1-10,17-18,39H,11-16,36-37H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,38,40,41,42,43,44)
InChIKeyAAFHNOCVTLYGHZ-UHFFFAOYSA-N
MW885.92 g/mol
LogP2.60
Rot. Bonds18

About 1-amino-4-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 129145188) has the molecular formula C35H35N9O13S3 and a molecular weight of 885.92 g/mol. Its IUPAC name is 1-amino-4-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID129145188
Molecular FormulaC35H35N9O13S3
Molecular Weight885.92 g/mol
Exact Mass885.15
IUPAC Name1-amino-4-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESNCCOCCOCCNc1nc(Nc2ccccc2S(=O)(=O)O)nc(Nc2ccc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)cc2S(=O)(=O)O)n1
InChIInChI=1S/C35H35N9O13S3/c36-11-13-56-15-16-57-14-12-38-33-42-34(40-22-7-3-4-8-25(22)58(47,48)49)44-35(43-33)41-23-10-9-19(17-26(23)59(50,51)52)39-24-18-27(60(53,54)55)30(37)29-28(24)31(45)20-5-1-2-6-21(20)32(29)46/h1-10,17-18,39H,11-16,36-37H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,38,40,41,42,43,44)
InChIKeyAAFHNOCVTLYGHZ-UHFFFAOYSA-N
XLogP2.60
TPSA354.54 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.92
LogP ≤ 52.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid (CID 129145188) is 1-amino-4-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid is NCCOCCOCCNc1nc(Nc2ccccc2S(=O)(=O)O)nc(Nc2ccc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)cc2S(=O)(=O)O)n1.
What is the InChIKey of 1-amino-4-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is AAFHNOCVTLYGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N9O13S3/c36-11-13-56-15-16-57-14-12-38-33-42-34(40-22-7-3-4-8-25(22)58(47,48)49)44-35(43-33)41-23-10-9-19(17-26(23)59(50,51)52)39-24-18-27(60(53,54)55)30(37)29-28(24)31(45)20-5-1-2-6-21(20)32(29)46/h1-10,17-18,39H,11-16,36-37H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,38,40,41,42,43,44).
What are the key properties of 1-amino-4-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 885.92 g/mol, XLogP of 2.60, 18 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 129145188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).