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

C33H44N2O5S — CID 44531895

IUPACN,N'-bis[(1-ethoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
SMILESCCOc1c(CNCCCCCCNCc2ccc3ccccc3c2OCC)ccc2ccccc12.CS(=O)(=O)O
InChIInChI=1S/C32H40N2O2.CH4O3S/c1-3-35-31-27(19-17-25-13-7-9-15-29(25)31)23-33-21-11-5-6-12-22-34-24-28-20-18-26-14-8-10-16-30(26)32(28)36-4-2;1-5(2,3)4/h7-10,13-20,33-34H,3-6,11-12,21-24H2,1-2H3;1H3,(H,2,3,4)
InChIKeyXARBBQVYNFCMOX-UHFFFAOYSA-N
MW580.79 g/mol
LogP6.73
Rot. Bonds15

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

N,N'-bis[(1-ethoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid (PubChem CID 44531895) has the molecular formula C33H44N2O5S and a molecular weight of 580.79 g/mol. Its IUPAC name is N,N'-bis[(1-ethoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid.

Molecular Properties

Compound NameN,N'-bis[(1-ethoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
PubChem CID44531895
Molecular FormulaC33H44N2O5S
Molecular Weight580.79 g/mol
Exact Mass580.30
IUPAC NameN,N'-bis[(1-ethoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
SMILESCCOc1c(CNCCCCCCNCc2ccc3ccccc3c2OCC)ccc2ccccc12.CS(=O)(=O)O
InChIInChI=1S/C32H40N2O2.CH4O3S/c1-3-35-31-27(19-17-25-13-7-9-15-29(25)31)23-33-21-11-5-6-12-22-34-24-28-20-18-26-14-8-10-16-30(26)32(28)36-4-2;1-5(2,3)4/h7-10,13-20,33-34H,3-6,11-12,21-24H2,1-2H3;1H3,(H,2,3,4)
InChIKeyXARBBQVYNFCMOX-UHFFFAOYSA-N
XLogP6.73
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.79
LogP ≤ 56.73
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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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(1-ethoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
The IUPAC name of N,N'-bis[(1-ethoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid (CID 44531895) is N,N'-bis[(1-ethoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid.
What is the SMILES notation for N,N'-bis[(1-ethoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
The canonical SMILES for N,N'-bis[(1-ethoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid is CCOc1c(CNCCCCCCNCc2ccc3ccccc3c2OCC)ccc2ccccc12.CS(=O)(=O)O.
What is the InChIKey of N,N'-bis[(1-ethoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
The InChIKey is XARBBQVYNFCMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O2.CH4O3S/c1-3-35-31-27(19-17-25-13-7-9-15-29(25)31)23-33-21-11-5-6-12-22-34-24-28-20-18-26-14-8-10-16-30(26)32(28)36-4-2;1-5(2,3)4/h7-10,13-20,33-34H,3-6,11-12,21-24H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of N,N'-bis[(1-ethoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
N,N'-bis[(1-ethoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid has a molecular weight of 580.79 g/mol, XLogP of 6.73, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(1-ethoxynaphthalen-2-yl)methyl]hexane-1,6-diamine;methanesulfonic acid is sourced from PubChem (CID 44531895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).