dilithium;4-[[4-(pentylamino)-6-(3-sulfonatobutylamino)-1,3,5-triazin-2-yl]amino]butane-2-sulfonate

C16H30Li2N6O6S2 — CID 23568076

IUPACdilithium;4-[[4-(pentylamino)-6-(3-sulfonatobutylamino)-1,3,5-triazin-2-yl]amino]butane-2-sulfonate
SMILESCCCCCNc1nc(NCCC(C)S(=O)(=O)[O-])nc(NCCC(C)S(=O)(=O)[O-])n1.[Li+].[Li+]
InChIInChI=1S/C16H32N6O6S2.2Li/c1-4-5-6-9-17-14-20-15(18-10-7-12(2)29(23,24)25)22-16(21-14)19-11-8-13(3)30(26,27)28;;/h12-13H,4-11H2,1-3H3,(H,23,24,25)(H,26,27,28)(H3,17,18,19,20,21,22);;/q;2*+1/p-2
InChIKeyNYNJCRRXDLSJRG-UHFFFAOYSA-L
MW480.47 g/mol
LogP-5.05
Rot. Bonds15

About dilithium;4-[[4-(pentylamino)-6-(3-sulfonatobutylamino)-1,3,5-triazin-2-yl]amino]butane-2-sulfonate

dilithium;4-[[4-(pentylamino)-6-(3-sulfonatobutylamino)-1,3,5-triazin-2-yl]amino]butane-2-sulfonate (PubChem CID 23568076) has the molecular formula C16H30Li2N6O6S2 and a molecular weight of 480.47 g/mol. Its IUPAC name is dilithium;4-[[4-(pentylamino)-6-(3-sulfonatobutylamino)-1,3,5-triazin-2-yl]amino]butane-2-sulfonate.

Molecular Properties

Compound Namedilithium;4-[[4-(pentylamino)-6-(3-sulfonatobutylamino)-1,3,5-triazin-2-yl]amino]butane-2-sulfonate
PubChem CID23568076
Molecular FormulaC16H30Li2N6O6S2
Molecular Weight480.47 g/mol
Exact Mass480.20
IUPAC Namedilithium;4-[[4-(pentylamino)-6-(3-sulfonatobutylamino)-1,3,5-triazin-2-yl]amino]butane-2-sulfonate
SMILESCCCCCNc1nc(NCCC(C)S(=O)(=O)[O-])nc(NCCC(C)S(=O)(=O)[O-])n1.[Li+].[Li+]
InChIInChI=1S/C16H32N6O6S2.2Li/c1-4-5-6-9-17-14-20-15(18-10-7-12(2)29(23,24)25)22-16(21-14)19-11-8-13(3)30(26,27)28;;/h12-13H,4-11H2,1-3H3,(H,23,24,25)(H,26,27,28)(H3,17,18,19,20,21,22);;/q;2*+1/p-2
InChIKeyNYNJCRRXDLSJRG-UHFFFAOYSA-L
XLogP-5.05
TPSA189.16 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 5-5.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dilithium;4-[[4-(pentylamino)-6-(3-sulfonatobutylamino)-1,3,5-triazin-2-yl]amino]butane-2-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

4-chloro-6-[2-[4-chloro-6-(pentylamino)-1,3,5-triazin-2-yl]hydrazinyl]-N-pentyl-1,3,5-triazin-2-amine
CID 134109285
[[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol
CID 158284929
2-N,4-N-didecyl-1,3,5-triazine-2,4,6-triamine
CID 68586329
4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 154115477
2-amino-2-[4-(hexylamino)-6-(propylamino)-1,3,5-triazin-2-yl]ethanethiol
CID 173165691
2-N,4-N-bis(2-aminoethyl)-6-N-butyl-1,3,5-triazine-2,4,6-triamine
CID 118119736
2-N,4-N,6-N-tris[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841536
6-chloro-2-N-(7-methyloctyl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 107818966
4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine
CID 87963286
6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine
CID 113336801
4-N-ethyl-6-methoxy-2-N-pentyl-1,3,5-triazine-2,4-diamine
CID 80786527
2-N,4-N,6-N-tris[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841533

Frequently Asked Questions

What is the IUPAC name of dilithium;4-[[4-(pentylamino)-6-(3-sulfonatobutylamino)-1,3,5-triazin-2-yl]amino]butane-2-sulfonate?
The IUPAC name of dilithium;4-[[4-(pentylamino)-6-(3-sulfonatobutylamino)-1,3,5-triazin-2-yl]amino]butane-2-sulfonate (CID 23568076) is dilithium;4-[[4-(pentylamino)-6-(3-sulfonatobutylamino)-1,3,5-triazin-2-yl]amino]butane-2-sulfonate.
What is the SMILES notation for dilithium;4-[[4-(pentylamino)-6-(3-sulfonatobutylamino)-1,3,5-triazin-2-yl]amino]butane-2-sulfonate?
The canonical SMILES for dilithium;4-[[4-(pentylamino)-6-(3-sulfonatobutylamino)-1,3,5-triazin-2-yl]amino]butane-2-sulfonate is CCCCCNc1nc(NCCC(C)S(=O)(=O)[O-])nc(NCCC(C)S(=O)(=O)[O-])n1.[Li+].[Li+].
What is the InChIKey of dilithium;4-[[4-(pentylamino)-6-(3-sulfonatobutylamino)-1,3,5-triazin-2-yl]amino]butane-2-sulfonate?
The InChIKey is NYNJCRRXDLSJRG-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H32N6O6S2.2Li/c1-4-5-6-9-17-14-20-15(18-10-7-12(2)29(23,24)25)22-16(21-14)19-11-8-13(3)30(26,27)28;;/h12-13H,4-11H2,1-3H3,(H,23,24,25)(H,26,27,28)(H3,17,18,19,20,21,22);;/q;2*+1/p-2.
What are the key properties of dilithium;4-[[4-(pentylamino)-6-(3-sulfonatobutylamino)-1,3,5-triazin-2-yl]amino]butane-2-sulfonate?
dilithium;4-[[4-(pentylamino)-6-(3-sulfonatobutylamino)-1,3,5-triazin-2-yl]amino]butane-2-sulfonate has a molecular weight of 480.47 g/mol, XLogP of -5.05, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;4-[[4-(pentylamino)-6-(3-sulfonatobutylamino)-1,3,5-triazin-2-yl]amino]butane-2-sulfonate is sourced from PubChem (CID 23568076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).