azanium;benzene;1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinane;chloride

C27H54ClN3 — CID 158113126

IUPACazanium;benzene;1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinane;chloride
SMILESCCCCC(CC)CN1CC(C)CN(CC(CC)CCCC)C1.[Cl-].[NH4+].c1ccccc1
InChIInChI=1S/C21H44N2.C6H6.ClH.H3N/c1-6-10-12-20(8-3)16-22-14-19(5)15-23(18-22)17-21(9-4)13-11-7-2;1-2-4-6-5-3-1;;/h19-21H,6-18H2,1-5H3;1-6H;1H;1H3
InChIKeyXTMMBXDIZHFVHM-UHFFFAOYSA-N
MW456.20 g/mol
LogP4.70
Rot. Bonds12

About azanium;benzene;1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinane;chloride

azanium;benzene;1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinane;chloride (PubChem CID 158113126) has the molecular formula C27H54ClN3 and a molecular weight of 456.20 g/mol. Its IUPAC name is azanium;benzene;1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinane;chloride.

Molecular Properties

Compound Nameazanium;benzene;1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinane;chloride
PubChem CID158113126
Molecular FormulaC27H54ClN3
Molecular Weight456.20 g/mol
Exact Mass455.40
IUPAC Nameazanium;benzene;1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinane;chloride
SMILESCCCCC(CC)CN1CC(C)CN(CC(CC)CCCC)C1.[Cl-].[NH4+].c1ccccc1
InChIInChI=1S/C21H44N2.C6H6.ClH.H3N/c1-6-10-12-20(8-3)16-22-14-19(5)15-23(18-22)17-21(9-4)13-11-7-2;1-2-4-6-5-3-1;;/h19-21H,6-18H2,1-5H3;1-6H;1H;1H3
InChIKeyXTMMBXDIZHFVHM-UHFFFAOYSA-N
XLogP4.70
TPSA42.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.20
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethylpentyl)-3-methylazetidine
CID 170275965
1-(2-ethylhexyl)pyrrolidine-3,4-diol
CID 106672045
1-(2-ethylhexyl)-4-methylpyrrolidin-3-amine
CID 103576746
1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;hydrochloride
CID 44610429
1-(2-ethylhexyl)-4,6-dimethyl-1,5-diazocane
CID 107817900
4-bromo-1-(2-ethylhexyl)piperidine
CID 80678889
5-(2-ethylhexyl)-1-phenyl-1,3,5-triazinane-2-thione
CID 3752656
1-(2-ethylhexyl)-3-methyl-1,4-diazepane
CID 64859197
4-(2-ethylhexyl)-3-methyl-2,3-dihydro-1H-quinoxaline
CID 115318321
1-(2-ethylhexyl)-N,3-dimethylpiperidin-4-amine
CID 114499149
4-(1-chloroethyl)-1-(2-ethylhexyl)piperidine
CID 106837967
benzene;1-ethyl-3-methylazetidine
CID 178088401

Frequently Asked Questions

What is the IUPAC name of azanium;benzene;1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinane;chloride?
The IUPAC name of azanium;benzene;1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinane;chloride (CID 158113126) is azanium;benzene;1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinane;chloride.
What is the SMILES notation for azanium;benzene;1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinane;chloride?
The canonical SMILES for azanium;benzene;1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinane;chloride is CCCCC(CC)CN1CC(C)CN(CC(CC)CCCC)C1.[Cl-].[NH4+].c1ccccc1.
What is the InChIKey of azanium;benzene;1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinane;chloride?
The InChIKey is XTMMBXDIZHFVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N2.C6H6.ClH.H3N/c1-6-10-12-20(8-3)16-22-14-19(5)15-23(18-22)17-21(9-4)13-11-7-2;1-2-4-6-5-3-1;;/h19-21H,6-18H2,1-5H3;1-6H;1H;1H3.
What are the key properties of azanium;benzene;1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinane;chloride?
azanium;benzene;1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinane;chloride has a molecular weight of 456.20 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;benzene;1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinane;chloride is sourced from PubChem (CID 158113126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).