N,N'-bis[(1-butylsulfanylnaphthalen-2-yl)methyl]hexane-1,6-diamine

C36H48N2S2 — CID 44531740

IUPACN,N'-bis[(1-butylsulfanylnaphthalen-2-yl)methyl]hexane-1,6-diamine
SMILESCCCCSc1c(CNCCCCCCNCc2ccc3ccccc3c2SCCCC)ccc2ccccc12
InChIInChI=1S/C36H48N2S2/c1-3-5-25-39-35-31(21-19-29-15-9-11-17-33(29)35)27-37-23-13-7-8-14-24-38-28-32-22-20-30-16-10-12-18-34(30)36(32)40-26-6-4-2/h9-12,15-22,37-38H,3-8,13-14,23-28H2,1-2H3
InChIKeyGMYRSMXEUNNOAG-UHFFFAOYSA-N
MW572.93 g/mol
LogP10.22
Rot. Bonds19

About N,N'-bis[(1-butylsulfanylnaphthalen-2-yl)methyl]hexane-1,6-diamine

N,N'-bis[(1-butylsulfanylnaphthalen-2-yl)methyl]hexane-1,6-diamine (PubChem CID 44531740) has the molecular formula C36H48N2S2 and a molecular weight of 572.93 g/mol. Its IUPAC name is N,N'-bis[(1-butylsulfanylnaphthalen-2-yl)methyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis[(1-butylsulfanylnaphthalen-2-yl)methyl]hexane-1,6-diamine
PubChem CID44531740
Molecular FormulaC36H48N2S2
Molecular Weight572.93 g/mol
Exact Mass572.33
IUPAC NameN,N'-bis[(1-butylsulfanylnaphthalen-2-yl)methyl]hexane-1,6-diamine
SMILESCCCCSc1c(CNCCCCCCNCc2ccc3ccccc3c2SCCCC)ccc2ccccc12
InChIInChI=1S/C36H48N2S2/c1-3-5-25-39-35-31(21-19-29-15-9-11-17-33(29)35)27-37-23-13-7-8-14-24-38-28-32-22-20-30-16-10-12-18-34(30)36(32)40-26-6-4-2/h9-12,15-22,37-38H,3-8,13-14,23-28H2,1-2H3
InChIKeyGMYRSMXEUNNOAG-UHFFFAOYSA-N
XLogP10.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.93
LogP ≤ 510.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(1-butylsulfanylnaphthalen-2-yl)methyl]hexane-1,6-diamine?
The IUPAC name of N,N'-bis[(1-butylsulfanylnaphthalen-2-yl)methyl]hexane-1,6-diamine (CID 44531740) is N,N'-bis[(1-butylsulfanylnaphthalen-2-yl)methyl]hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis[(1-butylsulfanylnaphthalen-2-yl)methyl]hexane-1,6-diamine?
The canonical SMILES for N,N'-bis[(1-butylsulfanylnaphthalen-2-yl)methyl]hexane-1,6-diamine is CCCCSc1c(CNCCCCCCNCc2ccc3ccccc3c2SCCCC)ccc2ccccc12.
What is the InChIKey of N,N'-bis[(1-butylsulfanylnaphthalen-2-yl)methyl]hexane-1,6-diamine?
The InChIKey is GMYRSMXEUNNOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2S2/c1-3-5-25-39-35-31(21-19-29-15-9-11-17-33(29)35)27-37-23-13-7-8-14-24-38-28-32-22-20-30-16-10-12-18-34(30)36(32)40-26-6-4-2/h9-12,15-22,37-38H,3-8,13-14,23-28H2,1-2H3.
What are the key properties of N,N'-bis[(1-butylsulfanylnaphthalen-2-yl)methyl]hexane-1,6-diamine?
N,N'-bis[(1-butylsulfanylnaphthalen-2-yl)methyl]hexane-1,6-diamine has a molecular weight of 572.93 g/mol, XLogP of 10.22, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(1-butylsulfanylnaphthalen-2-yl)methyl]hexane-1,6-diamine is sourced from PubChem (CID 44531740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).