N',N'-diethyl-N-methyl-1-morpholin-4-ium-4-ylidene-N-octylmethanediamine

C18H38N3O+ — CID 13128029

IUPACN',N'-diethyl-N-methyl-1-morpholin-4-ium-4-ylidene-N-octylmethanediamine
SMILESCCCCCCCCN(C)C(N(CC)CC)=[N+]1CCOCC1
InChIInChI=1S/C18H38N3O/c1-5-8-9-10-11-12-13-19(4)18(20(6-2)7-3)21-14-16-22-17-15-21/h5-17H2,1-4H3/q+1
InChIKeyOKAYMQHHBXZFBB-UHFFFAOYSA-N
MW312.52 g/mol
LogP3.02
Rot. Bonds9

About N',N'-diethyl-N-methyl-1-morpholin-4-ium-4-ylidene-N-octylmethanediamine

N',N'-diethyl-N-methyl-1-morpholin-4-ium-4-ylidene-N-octylmethanediamine (PubChem CID 13128029) has the molecular formula C18H38N3O+ and a molecular weight of 312.52 g/mol. Its IUPAC name is N',N'-diethyl-N-methyl-1-morpholin-4-ium-4-ylidene-N-octylmethanediamine.

Molecular Properties

Compound NameN',N'-diethyl-N-methyl-1-morpholin-4-ium-4-ylidene-N-octylmethanediamine
PubChem CID13128029
Molecular FormulaC18H38N3O+
Molecular Weight312.52 g/mol
Exact Mass312.30
IUPAC NameN',N'-diethyl-N-methyl-1-morpholin-4-ium-4-ylidene-N-octylmethanediamine
SMILESCCCCCCCCN(C)C(N(CC)CC)=[N+]1CCOCC1
InChIInChI=1S/C18H38N3O/c1-5-8-9-10-11-12-13-19(4)18(20(6-2)7-3)21-14-16-22-17-15-21/h5-17H2,1-4H3/q+1
InChIKeyOKAYMQHHBXZFBB-UHFFFAOYSA-N
XLogP3.02
TPSA18.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.52
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,4-dioxane;tetradecane
CID 159034856
N,N,N',N'-tetrabutyl-1-pyrrolidin-1-ium-1-ylidenemethanediamine
CID 13127921
N,2-dimethyl-N-(2-methyl-1-morpholin-4-ium-4-ylidenepropyl)-3-propylheptan-1-amine
CID 123683404
hexadecyl(methyl)carbamic acid
CID 15173799
N-decyl-N-methylacetamide
CID 22114742
N-hexadecyl-N-methylmorpholin-4-amine;hydrobromide
CID 175077977
N-methyl-N-nonadecylhydroxylamine
CID 87390757
N-methyl-N-octyloxirane-2-carboxamide
CID 176644736
ethane;N-methyl-N-octylacetamide
CID 142531459
1-heptyl-1-methylthiourea
CID 10241584
N-hexyl-N-methylcarbamoyl chloride
CID 23509235
N-ethyl-N-methyltridecan-1-amine
CID 71442842

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-methyl-1-morpholin-4-ium-4-ylidene-N-octylmethanediamine?
The IUPAC name of N',N'-diethyl-N-methyl-1-morpholin-4-ium-4-ylidene-N-octylmethanediamine (CID 13128029) is N',N'-diethyl-N-methyl-1-morpholin-4-ium-4-ylidene-N-octylmethanediamine.
What is the SMILES notation for N',N'-diethyl-N-methyl-1-morpholin-4-ium-4-ylidene-N-octylmethanediamine?
The canonical SMILES for N',N'-diethyl-N-methyl-1-morpholin-4-ium-4-ylidene-N-octylmethanediamine is CCCCCCCCN(C)C(N(CC)CC)=[N+]1CCOCC1.
What is the InChIKey of N',N'-diethyl-N-methyl-1-morpholin-4-ium-4-ylidene-N-octylmethanediamine?
The InChIKey is OKAYMQHHBXZFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N3O/c1-5-8-9-10-11-12-13-19(4)18(20(6-2)7-3)21-14-16-22-17-15-21/h5-17H2,1-4H3/q+1.
What are the key properties of N',N'-diethyl-N-methyl-1-morpholin-4-ium-4-ylidene-N-octylmethanediamine?
N',N'-diethyl-N-methyl-1-morpholin-4-ium-4-ylidene-N-octylmethanediamine has a molecular weight of 312.52 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-methyl-1-morpholin-4-ium-4-ylidene-N-octylmethanediamine is sourced from PubChem (CID 13128029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).