N,N'-bis[2-(4-propoxynaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid

C35H48N2O5S — CID 44531909

IUPACN,N'-bis[2-(4-propoxynaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid
SMILESCCCOc1ccc(CCNCCCCNCCc2ccc(OCCC)c3ccccc23)c2ccccc12.CS(=O)(=O)O
InChIInChI=1S/C34H44N2O2.CH4O3S/c1-3-25-37-33-17-15-27(29-11-5-7-13-31(29)33)19-23-35-21-9-10-22-36-24-20-28-16-18-34(38-26-4-2)32-14-8-6-12-30(28)32;1-5(2,3)4/h5-8,11-18,35-36H,3-4,9-10,19-26H2,1-2H3;1H3,(H,2,3,4)
InChIKeyOYMWVJXLUQXCFI-UHFFFAOYSA-N
MW608.84 g/mol
LogP6.82
Rot. Bonds17

About N,N'-bis[2-(4-propoxynaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid

N,N'-bis[2-(4-propoxynaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid (PubChem CID 44531909) has the molecular formula C35H48N2O5S and a molecular weight of 608.84 g/mol. Its IUPAC name is N,N'-bis[2-(4-propoxynaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid.

Molecular Properties

Compound NameN,N'-bis[2-(4-propoxynaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid
PubChem CID44531909
Molecular FormulaC35H48N2O5S
Molecular Weight608.84 g/mol
Exact Mass608.33
IUPAC NameN,N'-bis[2-(4-propoxynaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid
SMILESCCCOc1ccc(CCNCCCCNCCc2ccc(OCCC)c3ccccc23)c2ccccc12.CS(=O)(=O)O
InChIInChI=1S/C34H44N2O2.CH4O3S/c1-3-25-37-33-17-15-27(29-11-5-7-13-31(29)33)19-23-35-21-9-10-22-36-24-20-28-16-18-34(38-26-4-2)32-14-8-6-12-30(28)32;1-5(2,3)4/h5-8,11-18,35-36H,3-4,9-10,19-26H2,1-2H3;1H3,(H,2,3,4)
InChIKeyOYMWVJXLUQXCFI-UHFFFAOYSA-N
XLogP6.82
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.84
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N'-bis[2-(4-propoxynaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid 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,N'-bis[2-(4-propoxynaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid?
The IUPAC name of N,N'-bis[2-(4-propoxynaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid (CID 44531909) is N,N'-bis[2-(4-propoxynaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid.
What is the SMILES notation for N,N'-bis[2-(4-propoxynaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid?
The canonical SMILES for N,N'-bis[2-(4-propoxynaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid is CCCOc1ccc(CCNCCCCNCCc2ccc(OCCC)c3ccccc23)c2ccccc12.CS(=O)(=O)O.
What is the InChIKey of N,N'-bis[2-(4-propoxynaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid?
The InChIKey is OYMWVJXLUQXCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O2.CH4O3S/c1-3-25-37-33-17-15-27(29-11-5-7-13-31(29)33)19-23-35-21-9-10-22-36-24-20-28-16-18-34(38-26-4-2)32-14-8-6-12-30(28)32;1-5(2,3)4/h5-8,11-18,35-36H,3-4,9-10,19-26H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of N,N'-bis[2-(4-propoxynaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid?
N,N'-bis[2-(4-propoxynaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid has a molecular weight of 608.84 g/mol, XLogP of 6.82, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-(4-propoxynaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid is sourced from PubChem (CID 44531909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).