1-[5-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine

C20H32N2O2S2 — CID 3071773

IUPAC1-[5-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc(CSCCCCSCc2ccc(CN(C)C)o2)o1
InChIInChI=1S/C20H32N2O2S2/c1-21(2)13-17-7-9-19(23-17)15-25-11-5-6-12-26-16-20-10-8-18(24-20)14-22(3)4/h7-10H,5-6,11-16H2,1-4H3
InChIKeyQLQLZILPUSPCNJ-UHFFFAOYSA-N
MW396.62 g/mol
LogP4.94
Rot. Bonds13

About 1-[5-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine

1-[5-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine (PubChem CID 3071773) has the molecular formula C20H32N2O2S2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 1-[5-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine
PubChem CID3071773
Molecular FormulaC20H32N2O2S2
Molecular Weight396.62 g/mol
Exact Mass396.19
IUPAC Name1-[5-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc(CSCCCCSCc2ccc(CN(C)C)o2)o1
InChIInChI=1S/C20H32N2O2S2/c1-21(2)13-17-7-9-19(23-17)15-25-11-5-6-12-26-16-20-10-8-18(24-20)14-22(3)4/h7-10H,5-6,11-16H2,1-4H3
InChIKeyQLQLZILPUSPCNJ-UHFFFAOYSA-N
XLogP4.94
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 54.94
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-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine (CID 3071773) is 1-[5-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine is CN(C)Cc1ccc(CSCCCCSCc2ccc(CN(C)C)o2)o1.
What is the InChIKey of 1-[5-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine?
The InChIKey is QLQLZILPUSPCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2S2/c1-21(2)13-17-7-9-19(23-17)15-25-11-5-6-12-26-16-20-10-8-18(24-20)14-22(3)4/h7-10H,5-6,11-16H2,1-4H3.
What are the key properties of 1-[5-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine?
1-[5-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine has a molecular weight of 396.62 g/mol, XLogP of 4.94, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 3071773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).