N,N'-bis[(1-butoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid

C37H52N2O5S — CID 44531943

IUPACN,N'-bis[(1-butoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
SMILESCCCCOc1c(CNCCCCCCNCc2ccc3ccccc3c2OCCCC)ccc2ccccc12.CS(=O)(=O)O
InChIInChI=1S/C36H48N2O2.CH4O3S/c1-3-5-25-39-35-31(21-19-29-15-9-11-17-33(29)35)27-37-23-13-7-8-14-24-38-28-32-22-20-30-16-10-12-18-34(30)36(32)40-26-6-4-2;1-5(2,3)4/h9-12,15-22,37-38H,3-8,13-14,23-28H2,1-2H3;1H3,(H,2,3,4)
InChIKeyBBKXVAWBAKRGCH-UHFFFAOYSA-N
MW636.90 g/mol
LogP8.29
Rot. Bonds19

About N,N'-bis[(1-butoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid

N,N'-bis[(1-butoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid (PubChem CID 44531943) has the molecular formula C37H52N2O5S and a molecular weight of 636.90 g/mol. Its IUPAC name is N,N'-bis[(1-butoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid.

Molecular Properties

Compound NameN,N'-bis[(1-butoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
PubChem CID44531943
Molecular FormulaC37H52N2O5S
Molecular Weight636.90 g/mol
Exact Mass636.36
IUPAC NameN,N'-bis[(1-butoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
SMILESCCCCOc1c(CNCCCCCCNCc2ccc3ccccc3c2OCCCC)ccc2ccccc12.CS(=O)(=O)O
InChIInChI=1S/C36H48N2O2.CH4O3S/c1-3-5-25-39-35-31(21-19-29-15-9-11-17-33(29)35)27-37-23-13-7-8-14-24-38-28-32-22-20-30-16-10-12-18-34(30)36(32)40-26-6-4-2;1-5(2,3)4/h9-12,15-22,37-38H,3-8,13-14,23-28H2,1-2H3;1H3,(H,2,3,4)
InChIKeyBBKXVAWBAKRGCH-UHFFFAOYSA-N
XLogP8.29
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.90
LogP ≤ 58.29
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[(1-butoxynaphthalen-2-yl)methyl]hexane-1,6-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[(1-butoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
The IUPAC name of N,N'-bis[(1-butoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid (CID 44531943) is N,N'-bis[(1-butoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid.
What is the SMILES notation for N,N'-bis[(1-butoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
The canonical SMILES for N,N'-bis[(1-butoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid is CCCCOc1c(CNCCCCCCNCc2ccc3ccccc3c2OCCCC)ccc2ccccc12.CS(=O)(=O)O.
What is the InChIKey of N,N'-bis[(1-butoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
The InChIKey is BBKXVAWBAKRGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O2.CH4O3S/c1-3-5-25-39-35-31(21-19-29-15-9-11-17-33(29)35)27-37-23-13-7-8-14-24-38-28-32-22-20-30-16-10-12-18-34(30)36(32)40-26-6-4-2;1-5(2,3)4/h9-12,15-22,37-38H,3-8,13-14,23-28H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of N,N'-bis[(1-butoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
N,N'-bis[(1-butoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid has a molecular weight of 636.90 g/mol, XLogP of 8.29, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(1-butoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid is sourced from PubChem (CID 44531943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).