N',N'-dicyclohexyl-1-morpholin-4-ium-4-ylidenemethanediamine

C17H32N3O+ — CID 19438677

IUPACN',N'-dicyclohexyl-1-morpholin-4-ium-4-ylidenemethanediamine
SMILESNC(N(C1CCCCC1)C1CCCCC1)=[N+]1CCOCC1
InChIInChI=1S/C17H31N3O/c18-17(19-11-13-21-14-12-19)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h15-16,18H,1-14H2/p+1
InChIKeyTXBLYSUHFDZQTC-UHFFFAOYSA-O
MW294.46 g/mol
LogP2.31
Rot. Bonds2

About N',N'-dicyclohexyl-1-morpholin-4-ium-4-ylidenemethanediamine

N',N'-dicyclohexyl-1-morpholin-4-ium-4-ylidenemethanediamine (PubChem CID 19438677) has the molecular formula C17H32N3O+ and a molecular weight of 294.46 g/mol. Its IUPAC name is N',N'-dicyclohexyl-1-morpholin-4-ium-4-ylidenemethanediamine.

Molecular Properties

Compound NameN',N'-dicyclohexyl-1-morpholin-4-ium-4-ylidenemethanediamine
PubChem CID19438677
Molecular FormulaC17H32N3O+
Molecular Weight294.46 g/mol
Exact Mass294.25
IUPAC NameN',N'-dicyclohexyl-1-morpholin-4-ium-4-ylidenemethanediamine
SMILESNC(N(C1CCCCC1)C1CCCCC1)=[N+]1CCOCC1
InChIInChI=1S/C17H31N3O/c18-17(19-11-13-21-14-12-19)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h15-16,18H,1-14H2/p+1
InChIKeyTXBLYSUHFDZQTC-UHFFFAOYSA-O
XLogP2.31
TPSA41.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-dicyclohexyl-1-morpholin-4-ium-4-ylidenemethanediamine?
The IUPAC name of N',N'-dicyclohexyl-1-morpholin-4-ium-4-ylidenemethanediamine (CID 19438677) is N',N'-dicyclohexyl-1-morpholin-4-ium-4-ylidenemethanediamine.
What is the SMILES notation for N',N'-dicyclohexyl-1-morpholin-4-ium-4-ylidenemethanediamine?
The canonical SMILES for N',N'-dicyclohexyl-1-morpholin-4-ium-4-ylidenemethanediamine is NC(N(C1CCCCC1)C1CCCCC1)=[N+]1CCOCC1.
What is the InChIKey of N',N'-dicyclohexyl-1-morpholin-4-ium-4-ylidenemethanediamine?
The InChIKey is TXBLYSUHFDZQTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H31N3O/c18-17(19-11-13-21-14-12-19)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h15-16,18H,1-14H2/p+1.
What are the key properties of N',N'-dicyclohexyl-1-morpholin-4-ium-4-ylidenemethanediamine?
N',N'-dicyclohexyl-1-morpholin-4-ium-4-ylidenemethanediamine has a molecular weight of 294.46 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dicyclohexyl-1-morpholin-4-ium-4-ylidenemethanediamine is sourced from PubChem (CID 19438677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).