N'-[[8-[(dimethylamino)methyl]dibenzothiophen-4-yl]methyl]-N,N,N'-trimethylmethanediamine;ethane

C24H39N3S — CID 158642458

IUPACN'-[[8-[(dimethylamino)methyl]dibenzothiophen-4-yl]methyl]-N,N,N'-trimethylmethanediamine;ethane
SMILESCC.CC.CN(C)Cc1ccc2sc3c(CN(C)CN(C)C)cccc3c2c1
InChIInChI=1S/C20H27N3S.2C2H6/c1-21(2)12-15-9-10-19-18(11-15)17-8-6-7-16(20(17)24-19)13-23(5)14-22(3)4;2*1-2/h6-11H,12-14H2,1-5H3;2*1-2H3
InChIKeyIAOFAKWEZGCAFL-UHFFFAOYSA-N
MW401.66 g/mol
LogP6.12
Rot. Bonds6

About N'-[[8-[(dimethylamino)methyl]dibenzothiophen-4-yl]methyl]-N,N,N'-trimethylmethanediamine;ethane

N'-[[8-[(dimethylamino)methyl]dibenzothiophen-4-yl]methyl]-N,N,N'-trimethylmethanediamine;ethane (PubChem CID 158642458) has the molecular formula C24H39N3S and a molecular weight of 401.66 g/mol. Its IUPAC name is N'-[[8-[(dimethylamino)methyl]dibenzothiophen-4-yl]methyl]-N,N,N'-trimethylmethanediamine;ethane.

Molecular Properties

Compound NameN'-[[8-[(dimethylamino)methyl]dibenzothiophen-4-yl]methyl]-N,N,N'-trimethylmethanediamine;ethane
PubChem CID158642458
Molecular FormulaC24H39N3S
Molecular Weight401.66 g/mol
Exact Mass401.29
IUPAC NameN'-[[8-[(dimethylamino)methyl]dibenzothiophen-4-yl]methyl]-N,N,N'-trimethylmethanediamine;ethane
SMILESCC.CC.CN(C)Cc1ccc2sc3c(CN(C)CN(C)C)cccc3c2c1
InChIInChI=1S/C20H27N3S.2C2H6/c1-21(2)12-15-9-10-19-18(11-15)17-8-6-7-16(20(17)24-19)13-23(5)14-22(3)4;2*1-2/h6-11H,12-14H2,1-5H3;2*1-2H3
InChIKeyIAOFAKWEZGCAFL-UHFFFAOYSA-N
XLogP6.12
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.66
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[8-[(dimethylamino)methyl]dibenzothiophen-4-yl]methyl]-N,N,N'-trimethylmethanediamine;ethane?
The IUPAC name of N'-[[8-[(dimethylamino)methyl]dibenzothiophen-4-yl]methyl]-N,N,N'-trimethylmethanediamine;ethane (CID 158642458) is N'-[[8-[(dimethylamino)methyl]dibenzothiophen-4-yl]methyl]-N,N,N'-trimethylmethanediamine;ethane.
What is the SMILES notation for N'-[[8-[(dimethylamino)methyl]dibenzothiophen-4-yl]methyl]-N,N,N'-trimethylmethanediamine;ethane?
The canonical SMILES for N'-[[8-[(dimethylamino)methyl]dibenzothiophen-4-yl]methyl]-N,N,N'-trimethylmethanediamine;ethane is CC.CC.CN(C)Cc1ccc2sc3c(CN(C)CN(C)C)cccc3c2c1.
What is the InChIKey of N'-[[8-[(dimethylamino)methyl]dibenzothiophen-4-yl]methyl]-N,N,N'-trimethylmethanediamine;ethane?
The InChIKey is IAOFAKWEZGCAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3S.2C2H6/c1-21(2)12-15-9-10-19-18(11-15)17-8-6-7-16(20(17)24-19)13-23(5)14-22(3)4;2*1-2/h6-11H,12-14H2,1-5H3;2*1-2H3.
What are the key properties of N'-[[8-[(dimethylamino)methyl]dibenzothiophen-4-yl]methyl]-N,N,N'-trimethylmethanediamine;ethane?
N'-[[8-[(dimethylamino)methyl]dibenzothiophen-4-yl]methyl]-N,N,N'-trimethylmethanediamine;ethane has a molecular weight of 401.66 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[8-[(dimethylamino)methyl]dibenzothiophen-4-yl]methyl]-N,N,N'-trimethylmethanediamine;ethane is sourced from PubChem (CID 158642458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).