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

C31H40N2O3S3 — CID 44531677

IUPACN,N'-bis[2-(2-methylsulfanylnaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid
SMILESCS(=O)(=O)O.CSc1ccc2ccccc2c1CCNCCCCNCCc1c(SC)ccc2ccccc12
InChIInChI=1S/C30H36N2S2.CH4O3S/c1-33-29-15-13-23-9-3-5-11-25(23)27(29)17-21-31-19-7-8-20-32-22-18-28-26-12-6-4-10-24(26)14-16-30(28)34-2;1-5(2,3)4/h3-6,9-16,31-32H,7-8,17-22H2,1-2H3;1H3,(H,2,3,4)
InChIKeyAREMJBFZAIBNQU-UHFFFAOYSA-N
MW584.87 g/mol
LogP6.69
Rot. Bonds13

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

N,N'-bis[2-(2-methylsulfanylnaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid (PubChem CID 44531677) has the molecular formula C31H40N2O3S3 and a molecular weight of 584.87 g/mol. Its IUPAC name is N,N'-bis[2-(2-methylsulfanylnaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid.

Molecular Properties

Compound NameN,N'-bis[2-(2-methylsulfanylnaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid
PubChem CID44531677
Molecular FormulaC31H40N2O3S3
Molecular Weight584.87 g/mol
Exact Mass584.22
IUPAC NameN,N'-bis[2-(2-methylsulfanylnaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid
SMILESCS(=O)(=O)O.CSc1ccc2ccccc2c1CCNCCCCNCCc1c(SC)ccc2ccccc12
InChIInChI=1S/C30H36N2S2.CH4O3S/c1-33-29-15-13-23-9-3-5-11-25(23)27(29)17-21-31-19-7-8-20-32-22-18-28-26-12-6-4-10-24(26)14-16-30(28)34-2;1-5(2,3)4/h3-6,9-16,31-32H,7-8,17-22H2,1-2H3;1H3,(H,2,3,4)
InChIKeyAREMJBFZAIBNQU-UHFFFAOYSA-N
XLogP6.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.87
LogP ≤ 56.69
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-(2-methylsulfanylnaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid?
The IUPAC name of N,N'-bis[2-(2-methylsulfanylnaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid (CID 44531677) is N,N'-bis[2-(2-methylsulfanylnaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid.
What is the SMILES notation for N,N'-bis[2-(2-methylsulfanylnaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid?
The canonical SMILES for N,N'-bis[2-(2-methylsulfanylnaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid is CS(=O)(=O)O.CSc1ccc2ccccc2c1CCNCCCCNCCc1c(SC)ccc2ccccc12.
What is the InChIKey of N,N'-bis[2-(2-methylsulfanylnaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid?
The InChIKey is AREMJBFZAIBNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2S2.CH4O3S/c1-33-29-15-13-23-9-3-5-11-25(23)27(29)17-21-31-19-7-8-20-32-22-18-28-26-12-6-4-10-24(26)14-16-30(28)34-2;1-5(2,3)4/h3-6,9-16,31-32H,7-8,17-22H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of N,N'-bis[2-(2-methylsulfanylnaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid?
N,N'-bis[2-(2-methylsulfanylnaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid has a molecular weight of 584.87 g/mol, XLogP of 6.69, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-(2-methylsulfanylnaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid is sourced from PubChem (CID 44531677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).