N,N'-bis[(4-propoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid

C35H48N2O5S — CID 44531924

IUPACN,N'-bis[(4-propoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
SMILESCCCOc1ccc(CNCCCCCCNCc2ccc(OCCC)c3ccccc23)c2ccccc12.CS(=O)(=O)O
InChIInChI=1S/C34H44N2O2.CH4O3S/c1-3-23-37-33-19-17-27(29-13-7-9-15-31(29)33)25-35-21-11-5-6-12-22-36-26-28-18-20-34(38-24-4-2)32-16-10-8-14-30(28)32;1-5(2,3)4/h7-10,13-20,35-36H,3-6,11-12,21-26H2,1-2H3;1H3,(H,2,3,4)
InChIKeyWJPACJYHQYSURD-UHFFFAOYSA-N
MW608.84 g/mol
LogP7.51
Rot. Bonds17

About N,N'-bis[(4-propoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid

N,N'-bis[(4-propoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid (PubChem CID 44531924) has the molecular formula C35H48N2O5S and a molecular weight of 608.84 g/mol. Its IUPAC name is N,N'-bis[(4-propoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid.

Molecular Properties

Compound NameN,N'-bis[(4-propoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
PubChem CID44531924
Molecular FormulaC35H48N2O5S
Molecular Weight608.84 g/mol
Exact Mass608.33
IUPAC NameN,N'-bis[(4-propoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
SMILESCCCOc1ccc(CNCCCCCCNCc2ccc(OCCC)c3ccccc23)c2ccccc12.CS(=O)(=O)O
InChIInChI=1S/C34H44N2O2.CH4O3S/c1-3-23-37-33-19-17-27(29-13-7-9-15-31(29)33)25-35-21-11-5-6-12-22-36-26-28-18-20-34(38-24-4-2)32-16-10-8-14-30(28)32;1-5(2,3)4/h7-10,13-20,35-36H,3-6,11-12,21-26H2,1-2H3;1H3,(H,2,3,4)
InChIKeyWJPACJYHQYSURD-UHFFFAOYSA-N
XLogP7.51
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 ≤ 57.51
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'}

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Related Compounds

3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid
CID 118469125
N-[(2-propoxyphenyl)methyl]hexan-1-amine
CID 29221808
N-[(4-dodecoxynaphthalen-1-yl)methyl]-2-(2-fluorophenyl)ethanamine
CID 67186944
N-[(2-hexoxyphenyl)methyl]hexan-1-amine
CID 54807624
N-[(2-pentoxyphenyl)methyl]octan-1-amine
CID 54807880
N-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride
CID 171669194
1,4-didodecoxynaphthalene
CID 21304164
N-[(2-butoxynaphthalen-1-yl)methyl]hexan-1-amine
CID 54805335
propan-2-yl 2-(4-propoxynaphthalen-1-yl)acetate
CID 82553526
N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine
CID 63190777
1,4-dibutoxynaphthalene
CID 22016411
1-(bromomethyl)-4-dodecoxynaphthalene
CID 57081805

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(4-propoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
The IUPAC name of N,N'-bis[(4-propoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid (CID 44531924) is N,N'-bis[(4-propoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid.
What is the SMILES notation for N,N'-bis[(4-propoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
The canonical SMILES for N,N'-bis[(4-propoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid is CCCOc1ccc(CNCCCCCCNCc2ccc(OCCC)c3ccccc23)c2ccccc12.CS(=O)(=O)O.
What is the InChIKey of N,N'-bis[(4-propoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
The InChIKey is WJPACJYHQYSURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O2.CH4O3S/c1-3-23-37-33-19-17-27(29-13-7-9-15-31(29)33)25-35-21-11-5-6-12-22-36-26-28-18-20-34(38-24-4-2)32-16-10-8-14-30(28)32;1-5(2,3)4/h7-10,13-20,35-36H,3-6,11-12,21-26H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of N,N'-bis[(4-propoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
N,N'-bis[(4-propoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid has a molecular weight of 608.84 g/mol, XLogP of 7.51, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(4-propoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid is sourced from PubChem (CID 44531924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).