1-[5-[6-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]hexylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine

C22H36N2O2S2 — CID 3071775

IUPAC1-[5-[6-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]hexylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc(CSCCCCCCSCc2ccc(CN(C)C)o2)o1
InChIInChI=1S/C22H36N2O2S2/c1-23(2)15-19-9-11-21(25-19)17-27-13-7-5-6-8-14-28-18-22-12-10-20(26-22)16-24(3)4/h9-12H,5-8,13-18H2,1-4H3
InChIKeyZRDXAEKCZXNZEQ-UHFFFAOYSA-N
MW424.68 g/mol
LogP5.72
Rot. Bonds15

About 1-[5-[6-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]hexylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine

1-[5-[6-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]hexylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine (PubChem CID 3071775) has the molecular formula C22H36N2O2S2 and a molecular weight of 424.68 g/mol. Its IUPAC name is 1-[5-[6-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]hexylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-[6-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]hexylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine
PubChem CID3071775
Molecular FormulaC22H36N2O2S2
Molecular Weight424.68 g/mol
Exact Mass424.22
IUPAC Name1-[5-[6-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]hexylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc(CSCCCCCCSCc2ccc(CN(C)C)o2)o1
InChIInChI=1S/C22H36N2O2S2/c1-23(2)15-19-9-11-21(25-19)17-27-13-7-5-6-8-14-28-18-22-12-10-20(26-22)16-24(3)4/h9-12H,5-8,13-18H2,1-4H3
InChIKeyZRDXAEKCZXNZEQ-UHFFFAOYSA-N
XLogP5.72
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.68
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[5-[6-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]hexylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-[6-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]hexylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine (CID 3071775) is 1-[5-[6-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]hexylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-[6-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]hexylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-[6-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]hexylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine is CN(C)Cc1ccc(CSCCCCCCSCc2ccc(CN(C)C)o2)o1.
What is the InChIKey of 1-[5-[6-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]hexylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine?
The InChIKey is ZRDXAEKCZXNZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O2S2/c1-23(2)15-19-9-11-21(25-19)17-27-13-7-5-6-8-14-28-18-22-12-10-20(26-22)16-24(3)4/h9-12H,5-8,13-18H2,1-4H3.
What are the key properties of 1-[5-[6-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]hexylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine?
1-[5-[6-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]hexylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine has a molecular weight of 424.68 g/mol, XLogP of 5.72, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]hexylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 3071775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).