ethane;1-methoxy-1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium

C17H31N2O+ — CID 144943963

IUPACethane;1-methoxy-1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium
SMILESCC.CO[N+]1(C)CCCN(Cc2ccc(C)cc2)CC1
InChIInChI=1S/C15H25N2O.C2H6/c1-14-5-7-15(8-6-14)13-16-9-4-11-17(2,18-3)12-10-16;1-2/h5-8H,4,9-13H2,1-3H3;1-2H3/q+1;
InChIKeyCNYOZOLEAJKEMX-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.23
Rot. Bonds3

About ethane;1-methoxy-1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium

ethane;1-methoxy-1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium (PubChem CID 144943963) has the molecular formula C17H31N2O+ and a molecular weight of 279.45 g/mol. Its IUPAC name is ethane;1-methoxy-1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium.

Molecular Properties

Compound Nameethane;1-methoxy-1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium
PubChem CID144943963
Molecular FormulaC17H31N2O+
Molecular Weight279.45 g/mol
Exact Mass279.24
IUPAC Nameethane;1-methoxy-1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium
SMILESCC.CO[N+]1(C)CCCN(Cc2ccc(C)cc2)CC1
InChIInChI=1S/C15H25N2O.C2H6/c1-14-5-7-15(8-6-14)13-16-9-4-11-17(2,18-3)12-10-16;1-2/h5-8H,4,9-13H2,1-3H3;1-2H3/q+1;
InChIKeyCNYOZOLEAJKEMX-UHFFFAOYSA-N
XLogP3.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethane;1-[(4-methylphenyl)methyl]piperidine
CID 143603243
1-[(4-methylphenyl)methyl]azepane
CID 3951815
1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 139159419
[4-[(4-methylphenyl)methyl]piperazin-1-yl] hypoiodite
CID 131966181
N-methyl-1-[(4-methylphenyl)methyl]piperidin-4-amine
CID 43315345
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 780027
2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 170226705
3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane
CID 97370656
1-[(4-methylphenyl)methyl]-3-propyl-1,3-diazinane
CID 4671069
(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 51531591
1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane)
CID 158603186

Frequently Asked Questions

What is the IUPAC name of ethane;1-methoxy-1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium?
The IUPAC name of ethane;1-methoxy-1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium (CID 144943963) is ethane;1-methoxy-1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium.
What is the SMILES notation for ethane;1-methoxy-1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium?
The canonical SMILES for ethane;1-methoxy-1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium is CC.CO[N+]1(C)CCCN(Cc2ccc(C)cc2)CC1.
What is the InChIKey of ethane;1-methoxy-1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium?
The InChIKey is CNYOZOLEAJKEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N2O.C2H6/c1-14-5-7-15(8-6-14)13-16-9-4-11-17(2,18-3)12-10-16;1-2/h5-8H,4,9-13H2,1-3H3;1-2H3/q+1;.
What are the key properties of ethane;1-methoxy-1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium?
ethane;1-methoxy-1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium has a molecular weight of 279.45 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methoxy-1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium is sourced from PubChem (CID 144943963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).