N,N'-bis[(4-butylsulfanylnaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid

C37H52N2O3S3 — CID 44531741

IUPACN,N'-bis[(4-butylsulfanylnaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
SMILESCCCCSc1ccc(CNCCCCCCNCc2ccc(SCCCC)c3ccccc23)c2ccccc12.CS(=O)(=O)O
InChIInChI=1S/C36H48N2S2.CH4O3S/c1-3-5-25-39-35-21-19-29(31-15-9-11-17-33(31)35)27-37-23-13-7-8-14-24-38-28-30-20-22-36(40-26-6-4-2)34-18-12-10-16-32(30)34;1-5(2,3)4/h9-12,15-22,37-38H,3-8,13-14,23-28H2,1-2H3;1H3,(H,2,3,4)
InChIKeyYGHCSPDZJFXKSO-UHFFFAOYSA-N
MW669.03 g/mol
LogP9.72
Rot. Bonds19

About N,N'-bis[(4-butylsulfanylnaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid

N,N'-bis[(4-butylsulfanylnaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid (PubChem CID 44531741) has the molecular formula C37H52N2O3S3 and a molecular weight of 669.03 g/mol. Its IUPAC name is N,N'-bis[(4-butylsulfanylnaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid.

Molecular Properties

Compound NameN,N'-bis[(4-butylsulfanylnaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
PubChem CID44531741
Molecular FormulaC37H52N2O3S3
Molecular Weight669.03 g/mol
Exact Mass668.31
IUPAC NameN,N'-bis[(4-butylsulfanylnaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
SMILESCCCCSc1ccc(CNCCCCCCNCc2ccc(SCCCC)c3ccccc23)c2ccccc12.CS(=O)(=O)O
InChIInChI=1S/C36H48N2S2.CH4O3S/c1-3-5-25-39-35-21-19-29(31-15-9-11-17-33(31)35)27-37-23-13-7-8-14-24-38-28-30-20-22-36(40-26-6-4-2)34-18-12-10-16-32(30)34;1-5(2,3)4/h9-12,15-22,37-38H,3-8,13-14,23-28H2,1-2H3;1H3,(H,2,3,4)
InChIKeyYGHCSPDZJFXKSO-UHFFFAOYSA-N
XLogP9.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.03
LogP ≤ 59.72
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[(4-butylsulfanylnaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
The IUPAC name of N,N'-bis[(4-butylsulfanylnaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid (CID 44531741) is N,N'-bis[(4-butylsulfanylnaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid.
What is the SMILES notation for N,N'-bis[(4-butylsulfanylnaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
The canonical SMILES for N,N'-bis[(4-butylsulfanylnaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid is CCCCSc1ccc(CNCCCCCCNCc2ccc(SCCCC)c3ccccc23)c2ccccc12.CS(=O)(=O)O.
What is the InChIKey of N,N'-bis[(4-butylsulfanylnaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
The InChIKey is YGHCSPDZJFXKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2S2.CH4O3S/c1-3-5-25-39-35-21-19-29(31-15-9-11-17-33(31)35)27-37-23-13-7-8-14-24-38-28-30-20-22-36(40-26-6-4-2)34-18-12-10-16-32(30)34;1-5(2,3)4/h9-12,15-22,37-38H,3-8,13-14,23-28H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of N,N'-bis[(4-butylsulfanylnaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
N,N'-bis[(4-butylsulfanylnaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid has a molecular weight of 669.03 g/mol, XLogP of 9.72, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(4-butylsulfanylnaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid is sourced from PubChem (CID 44531741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).