N-[6-[[4-(butylamino)-6-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide

C40H52N8O2S — CID 25039260

IUPACN-[6-[[4-(butylamino)-6-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCCCCNc1nc(NCCCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)nc(NCCC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C40H52N8O2S/c1-4-5-27-41-38-45-39(47-40(46-38)43-30-26-33(31-18-10-8-11-19-31)32-20-12-9-13-21-32)42-28-14-6-7-15-29-44-51(49,50)37-25-17-22-34-35(37)23-16-24-36(34)48(2)3/h8-13,16-25,33,44H,4-7,14-15,26-30H2,1-3H3,(H3,41,42,43,45,46,47)
InChIKeyQELUWGOIYXZIOC-UHFFFAOYSA-N
MW708.98 g/mol
LogP7.89
Rot. Bonds21

About N-[6-[[4-(butylamino)-6-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide

N-[6-[[4-(butylamino)-6-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 25039260) has the molecular formula C40H52N8O2S and a molecular weight of 708.98 g/mol. Its IUPAC name is N-[6-[[4-(butylamino)-6-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[6-[[4-(butylamino)-6-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
PubChem CID25039260
Molecular FormulaC40H52N8O2S
Molecular Weight708.98 g/mol
Exact Mass708.39
IUPAC NameN-[6-[[4-(butylamino)-6-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCCCCNc1nc(NCCCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)nc(NCCC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C40H52N8O2S/c1-4-5-27-41-38-45-39(47-40(46-38)43-30-26-33(31-18-10-8-11-19-31)32-20-12-9-13-21-32)42-28-14-6-7-15-29-44-51(49,50)37-25-17-22-34-35(37)23-16-24-36(34)48(2)3/h8-13,16-25,33,44H,4-7,14-15,26-30H2,1-3H3,(H3,41,42,43,45,46,47)
InChIKeyQELUWGOIYXZIOC-UHFFFAOYSA-N
XLogP7.89
TPSA124.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.98
LogP ≤ 57.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[6-[[4-(butylamino)-6-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-(butylamino)-6-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The IUPAC name of N-[6-[[4-(butylamino)-6-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 25039260) is N-[6-[[4-(butylamino)-6-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide.
What is the SMILES notation for N-[6-[[4-(butylamino)-6-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The canonical SMILES for N-[6-[[4-(butylamino)-6-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide is CCCCNc1nc(NCCCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)nc(NCCC(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of N-[6-[[4-(butylamino)-6-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The InChIKey is QELUWGOIYXZIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N8O2S/c1-4-5-27-41-38-45-39(47-40(46-38)43-30-26-33(31-18-10-8-11-19-31)32-20-12-9-13-21-32)42-28-14-6-7-15-29-44-51(49,50)37-25-17-22-34-35(37)23-16-24-36(34)48(2)3/h8-13,16-25,33,44H,4-7,14-15,26-30H2,1-3H3,(H3,41,42,43,45,46,47).
What are the key properties of N-[6-[[4-(butylamino)-6-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
N-[6-[[4-(butylamino)-6-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 708.98 g/mol, XLogP of 7.89, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[4-(butylamino)-6-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 25039260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).