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

C21H34N2O2S2 — CID 3071774

IUPAC1-[5-[5-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]pentylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc(CSCCCCCSCc2ccc(CN(C)C)o2)o1
InChIInChI=1S/C21H34N2O2S2/c1-22(2)14-18-8-10-20(24-18)16-26-12-6-5-7-13-27-17-21-11-9-19(25-21)15-23(3)4/h8-11H,5-7,12-17H2,1-4H3
InChIKeyDCTRPSAPKPORBP-UHFFFAOYSA-N
MW410.65 g/mol
LogP5.33
Rot. Bonds14

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

1-[5-[5-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]pentylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine (PubChem CID 3071774) has the molecular formula C21H34N2O2S2 and a molecular weight of 410.65 g/mol. Its IUPAC name is 1-[5-[5-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]pentylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-[5-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]pentylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine
PubChem CID3071774
Molecular FormulaC21H34N2O2S2
Molecular Weight410.65 g/mol
Exact Mass410.21
IUPAC Name1-[5-[5-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]pentylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc(CSCCCCCSCc2ccc(CN(C)C)o2)o1
InChIInChI=1S/C21H34N2O2S2/c1-22(2)14-18-8-10-20(24-18)16-26-12-6-5-7-13-27-17-21-11-9-19(25-21)15-23(3)4/h8-11H,5-7,12-17H2,1-4H3
InChIKeyDCTRPSAPKPORBP-UHFFFAOYSA-N
XLogP5.33
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 55.33
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-[5-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]pentylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-[5-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]pentylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine (CID 3071774) is 1-[5-[5-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]pentylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-[5-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]pentylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-[5-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]pentylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine is CN(C)Cc1ccc(CSCCCCCSCc2ccc(CN(C)C)o2)o1.
What is the InChIKey of 1-[5-[5-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]pentylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine?
The InChIKey is DCTRPSAPKPORBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2S2/c1-22(2)14-18-8-10-20(24-18)16-26-12-6-5-7-13-27-17-21-11-9-19(25-21)15-23(3)4/h8-11H,5-7,12-17H2,1-4H3.
What are the key properties of 1-[5-[5-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]pentylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine?
1-[5-[5-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]pentylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine has a molecular weight of 410.65 g/mol, XLogP of 5.33, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]pentylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 3071774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).