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

C35H48N2O5S — CID 44531905

IUPACN,N'-bis[2-(1-propoxynaphthalen-2-yl)ethyl]butane-1,4-diamine;methanesulfonic acid
SMILESCCCOc1c(CCNCCCCNCCc2ccc3ccccc3c2OCCC)ccc2ccccc12.CS(=O)(=O)O
InChIInChI=1S/C34H44N2O2.CH4O3S/c1-3-25-37-33-29(17-15-27-11-5-7-13-31(27)33)19-23-35-21-9-10-22-36-24-20-30-18-16-28-12-6-8-14-32(28)34(30)38-26-4-2;1-5(2,3)4/h5-8,11-18,35-36H,3-4,9-10,19-26H2,1-2H3;1H3,(H,2,3,4)
InChIKeyNPVCKYNGNLWWLY-UHFFFAOYSA-N
MW608.85 g/mol
LogP6.82
Rot. Bonds17

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

N,N'-bis[2-(1-propoxynaphthalen-2-yl)ethyl]butane-1,4-diamine;methanesulfonic acid (PubChem CID 44531905) has the molecular formula C35H48N2O5S and a molecular weight of 608.85 g/mol. Its IUPAC name is N,N'-bis[2-(1-propoxynaphthalen-2-yl)ethyl]butane-1,4-diamine;methanesulfonic acid.

Molecular Properties

Compound NameN,N'-bis[2-(1-propoxynaphthalen-2-yl)ethyl]butane-1,4-diamine;methanesulfonic acid
PubChem CID44531905
Molecular FormulaC35H48N2O5S
Molecular Weight608.85 g/mol
Exact Mass608.33
IUPAC NameN,N'-bis[2-(1-propoxynaphthalen-2-yl)ethyl]butane-1,4-diamine;methanesulfonic acid
SMILESCCCOc1c(CCNCCCCNCCc2ccc3ccccc3c2OCCC)ccc2ccccc12.CS(=O)(=O)O
InChIInChI=1S/C34H44N2O2.CH4O3S/c1-3-25-37-33-29(17-15-27-11-5-7-13-31(27)33)19-23-35-21-9-10-22-36-24-20-30-18-16-28-12-6-8-14-32(28)34(30)38-26-4-2;1-5(2,3)4/h5-8,11-18,35-36H,3-4,9-10,19-26H2,1-2H3;1H3,(H,2,3,4)
InChIKeyNPVCKYNGNLWWLY-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 ≤ 500608.85
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'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-(1-propoxynaphthalen-2-yl)ethyl]butane-1,4-diamine;methanesulfonic acid?
The IUPAC name of N,N'-bis[2-(1-propoxynaphthalen-2-yl)ethyl]butane-1,4-diamine;methanesulfonic acid (CID 44531905) is N,N'-bis[2-(1-propoxynaphthalen-2-yl)ethyl]butane-1,4-diamine;methanesulfonic acid.
What is the SMILES notation for N,N'-bis[2-(1-propoxynaphthalen-2-yl)ethyl]butane-1,4-diamine;methanesulfonic acid?
The canonical SMILES for N,N'-bis[2-(1-propoxynaphthalen-2-yl)ethyl]butane-1,4-diamine;methanesulfonic acid is CCCOc1c(CCNCCCCNCCc2ccc3ccccc3c2OCCC)ccc2ccccc12.CS(=O)(=O)O.
What is the InChIKey of N,N'-bis[2-(1-propoxynaphthalen-2-yl)ethyl]butane-1,4-diamine;methanesulfonic acid?
The InChIKey is NPVCKYNGNLWWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O2.CH4O3S/c1-3-25-37-33-29(17-15-27-11-5-7-13-31(27)33)19-23-35-21-9-10-22-36-24-20-30-18-16-28-12-6-8-14-32(28)34(30)38-26-4-2;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-(1-propoxynaphthalen-2-yl)ethyl]butane-1,4-diamine;methanesulfonic acid?
N,N'-bis[2-(1-propoxynaphthalen-2-yl)ethyl]butane-1,4-diamine;methanesulfonic acid has a molecular weight of 608.85 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-(1-propoxynaphthalen-2-yl)ethyl]butane-1,4-diamine;methanesulfonic acid is sourced from PubChem (CID 44531905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).