2-[[4-(ethylamino)-6-propyl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid;sulfur trioxide

C15H20N4O9S3 — CID 159369200

IUPAC2-[[4-(ethylamino)-6-propyl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid;sulfur trioxide
SMILESCCCc1nc(Cc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)nc(NCC)n1.O=S(=O)=O
InChIInChI=1S/C15H20N4O6S2.O3S/c1-3-5-13-17-14(19-15(18-13)16-4-2)9-10-8-11(26(20,21)22)6-7-12(10)27(23,24)25;1-4(2)3/h6-8H,3-5,9H2,1-2H3,(H,20,21,22)(H,23,24,25)(H,16,17,18,19);
InChIKeyLJNGPWVXFMKTRX-UHFFFAOYSA-N
MW496.55 g/mol
LogP0.34
Rot. Bonds8

About 2-[[4-(ethylamino)-6-propyl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid;sulfur trioxide

2-[[4-(ethylamino)-6-propyl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid;sulfur trioxide (PubChem CID 159369200) has the molecular formula C15H20N4O9S3 and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[[4-(ethylamino)-6-propyl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid;sulfur trioxide.

Molecular Properties

Compound Name2-[[4-(ethylamino)-6-propyl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid;sulfur trioxide
PubChem CID159369200
Molecular FormulaC15H20N4O9S3
Molecular Weight496.55 g/mol
Exact Mass496.04
IUPAC Name2-[[4-(ethylamino)-6-propyl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid;sulfur trioxide
SMILESCCCc1nc(Cc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)nc(NCC)n1.O=S(=O)=O
InChIInChI=1S/C15H20N4O6S2.O3S/c1-3-5-13-17-14(19-15(18-13)16-4-2)9-10-8-11(26(20,21)22)6-7-12(10)27(23,24)25;1-4(2)3/h6-8H,3-5,9H2,1-2H3,(H,20,21,22)(H,23,24,25)(H,16,17,18,19);
InChIKeyLJNGPWVXFMKTRX-UHFFFAOYSA-N
XLogP0.34
TPSA210.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[4-(ethylamino)-6-propyl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid;sulfur trioxide with MolForge

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Related Compounds

2-ethylbenzene-1,4-disulfonic acid
CID 57045221
2-[[4-[3-(methanesulfonamido)propyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid
CID 159641898
2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 147563002
4-tert-butyl-3-propylbenzenesulfonic acid
CID 141172915
3-[[4-butyl-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]-ethylamino]propanoic acid
CID 158022567
3-propyl-4-(4-propylheptan-4-yl)benzenesulfonic acid
CID 174858803
4-tert-butyl-2-hexadecylbenzenesulfonic acid
CID 175694533
2-N-ethyl-6-propyl-1,3,5-triazine-2,4-diamine
CID 130532625
azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid
CID 170845308
sodium 4-sulfo-3-tridecylphenolate
CID 101301492
sodium;hydride;4-propylnaphthalene-2-sulfonic acid
CID 173430311
3-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]propanoic acid;bis(sulfur trioxide)
CID 159164977

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(ethylamino)-6-propyl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid;sulfur trioxide?
The IUPAC name of 2-[[4-(ethylamino)-6-propyl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid;sulfur trioxide (CID 159369200) is 2-[[4-(ethylamino)-6-propyl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid;sulfur trioxide.
What is the SMILES notation for 2-[[4-(ethylamino)-6-propyl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid;sulfur trioxide?
The canonical SMILES for 2-[[4-(ethylamino)-6-propyl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid;sulfur trioxide is CCCc1nc(Cc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)nc(NCC)n1.O=S(=O)=O.
What is the InChIKey of 2-[[4-(ethylamino)-6-propyl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid;sulfur trioxide?
The InChIKey is LJNGPWVXFMKTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O6S2.O3S/c1-3-5-13-17-14(19-15(18-13)16-4-2)9-10-8-11(26(20,21)22)6-7-12(10)27(23,24)25;1-4(2)3/h6-8H,3-5,9H2,1-2H3,(H,20,21,22)(H,23,24,25)(H,16,17,18,19);.
What are the key properties of 2-[[4-(ethylamino)-6-propyl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid;sulfur trioxide?
2-[[4-(ethylamino)-6-propyl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid;sulfur trioxide has a molecular weight of 496.55 g/mol, XLogP of 0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(ethylamino)-6-propyl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid;sulfur trioxide is sourced from PubChem (CID 159369200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).