N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine

C20H37N3O4S — CID 45213758

IUPACN-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine
SMILESCCCCn1c(CN(C)CC2COCCO2)cnc1S(=O)(=O)CCCC(C)C
InChIInChI=1S/C20H37N3O4S/c1-5-6-9-23-18(14-22(4)15-19-16-26-10-11-27-19)13-21-20(23)28(24,25)12-7-8-17(2)3/h13,17,19H,5-12,14-16H2,1-4H3
InChIKeyYMOHHKRRYIOWFR-UHFFFAOYSA-N
MW415.60 g/mol
LogP2.74
Rot. Bonds12

About N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine

N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine (PubChem CID 45213758) has the molecular formula C20H37N3O4S and a molecular weight of 415.60 g/mol. Its IUPAC name is N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine
PubChem CID45213758
Molecular FormulaC20H37N3O4S
Molecular Weight415.60 g/mol
Exact Mass415.25
IUPAC NameN-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine
SMILESCCCCn1c(CN(C)CC2COCCO2)cnc1S(=O)(=O)CCCC(C)C
InChIInChI=1S/C20H37N3O4S/c1-5-6-9-23-18(14-22(4)15-19-16-26-10-11-27-19)13-21-20(23)28(24,25)12-7-8-17(2)3/h13,17,19H,5-12,14-16H2,1-4H3
InChIKeyYMOHHKRRYIOWFR-UHFFFAOYSA-N
XLogP2.74
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine?
The IUPAC name of N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine (CID 45213758) is N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine.
What is the SMILES notation for N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine?
The canonical SMILES for N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine is CCCCn1c(CN(C)CC2COCCO2)cnc1S(=O)(=O)CCCC(C)C.
What is the InChIKey of N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine?
The InChIKey is YMOHHKRRYIOWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O4S/c1-5-6-9-23-18(14-22(4)15-19-16-26-10-11-27-19)13-21-20(23)28(24,25)12-7-8-17(2)3/h13,17,19H,5-12,14-16H2,1-4H3.
What are the key properties of N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine?
N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine has a molecular weight of 415.60 g/mol, XLogP of 2.74, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine is sourced from PubChem (CID 45213758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).