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

C35H48N2O5S — CID 44531928

IUPACN,N'-bis[(2-propan-2-yloxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
SMILESCC(C)Oc1ccc2ccccc2c1CNCCCCCCNCc1c(OC(C)C)ccc2ccccc12.CS(=O)(=O)O
InChIInChI=1S/C34H44N2O2.CH4O3S/c1-25(2)37-33-19-17-27-13-7-9-15-29(27)31(33)23-35-21-11-5-6-12-22-36-24-32-30-16-10-8-14-28(30)18-20-34(32)38-26(3)4;1-5(2,3)4/h7-10,13-20,25-26,35-36H,5-6,11-12,21-24H2,1-4H3;1H3,(H,2,3,4)
InChIKeyDFMKGEVZRXMAIM-UHFFFAOYSA-N
MW608.85 g/mol
LogP7.51
Rot. Bonds15

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

N,N'-bis[(2-propan-2-yloxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid (PubChem CID 44531928) has the molecular formula C35H48N2O5S and a molecular weight of 608.85 g/mol. Its IUPAC name is N,N'-bis[(2-propan-2-yloxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid.

Molecular Properties

Compound NameN,N'-bis[(2-propan-2-yloxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
PubChem CID44531928
Molecular FormulaC35H48N2O5S
Molecular Weight608.85 g/mol
Exact Mass608.33
IUPAC NameN,N'-bis[(2-propan-2-yloxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
SMILESCC(C)Oc1ccc2ccccc2c1CNCCCCCCNCc1c(OC(C)C)ccc2ccccc12.CS(=O)(=O)O
InChIInChI=1S/C34H44N2O2.CH4O3S/c1-25(2)37-33-19-17-27-13-7-9-15-29(27)31(33)23-35-21-11-5-6-12-22-36-24-32-30-16-10-8-14-28(30)18-20-34(32)38-26(3)4;1-5(2,3)4/h7-10,13-20,25-26,35-36H,5-6,11-12,21-24H2,1-4H3;1H3,(H,2,3,4)
InChIKeyDFMKGEVZRXMAIM-UHFFFAOYSA-N
XLogP7.51
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.85
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

N,N'-bis[[2-(2-methylpropoxy)naphthalen-1-yl]methyl]hexane-1,6-diamine
CID 44531940
(2R)-1-[(2-propan-2-yloxynaphthalen-1-yl)methylamino]propan-2-ol
CID 51996892
N,N'-bis[(2,3-dimethoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
CID 44531706
N-[[2-(2-methylpropoxy)naphthalen-1-yl]methyl]octan-1-amine
CID 54807559
N-[(2-ethoxynaphthalen-1-yl)methyl]octan-1-amine
CID 4722807
N-[(2-butoxynaphthalen-1-yl)methyl]hexan-1-amine
CID 54805335
N-[(2-butan-2-yloxynaphthalen-1-yl)methyl]-3-phenylpropan-1-amine
CID 54804530
N-[(2-butan-2-yloxynaphthalen-1-yl)methyl]ethanamine
CID 43505535
1-[(3-methylsulfonylpropylamino)methyl]naphthalen-2-ol
CID 61019837
N,N'-bis[(2-prop-2-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine
CID 44531760
N-[(2-ethoxynaphthalen-1-yl)methyl]-3-propan-2-yloxypropan-1-amine
CID 17209000
N-methyl-2-(2-propan-2-yloxynaphthalen-1-yl)ethanamine
CID 82550374

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(2-propan-2-yloxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
The IUPAC name of N,N'-bis[(2-propan-2-yloxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid (CID 44531928) is N,N'-bis[(2-propan-2-yloxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid.
What is the SMILES notation for N,N'-bis[(2-propan-2-yloxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
The canonical SMILES for N,N'-bis[(2-propan-2-yloxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid is CC(C)Oc1ccc2ccccc2c1CNCCCCCCNCc1c(OC(C)C)ccc2ccccc12.CS(=O)(=O)O.
What is the InChIKey of N,N'-bis[(2-propan-2-yloxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
The InChIKey is DFMKGEVZRXMAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O2.CH4O3S/c1-25(2)37-33-19-17-27-13-7-9-15-29(27)31(33)23-35-21-11-5-6-12-22-36-24-32-30-16-10-8-14-28(30)18-20-34(32)38-26(3)4;1-5(2,3)4/h7-10,13-20,25-26,35-36H,5-6,11-12,21-24H2,1-4H3;1H3,(H,2,3,4).
What are the key properties of N,N'-bis[(2-propan-2-yloxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
N,N'-bis[(2-propan-2-yloxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid has a molecular weight of 608.85 g/mol, XLogP of 7.51, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(2-propan-2-yloxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid is sourced from PubChem (CID 44531928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).