4-(azepan-2-ylidene)morpholin-4-ium

C10H19N2O+ — CID 7713739

IUPAC4-(azepan-2-ylidene)morpholin-4-ium
SMILESC1CCNC(=[N+]2CCOCC2)CC1
InChIInChI=1S/C10H18N2O/c1-2-4-10(11-5-3-1)12-6-8-13-9-7-12/h1-9H2/p+1
InChIKeyIZJJUHJEAPWLQO-UHFFFAOYSA-O
MW183.27 g/mol
LogP0.59
Rot. Bonds

About 4-(azepan-2-ylidene)morpholin-4-ium

4-(azepan-2-ylidene)morpholin-4-ium (PubChem CID 7713739) has the molecular formula C10H19N2O+ and a molecular weight of 183.27 g/mol. Its IUPAC name is 4-(azepan-2-ylidene)morpholin-4-ium.

Molecular Properties

Compound Name4-(azepan-2-ylidene)morpholin-4-ium
PubChem CID7713739
Molecular FormulaC10H19N2O+
Molecular Weight183.27 g/mol
Exact Mass183.15
IUPAC Name4-(azepan-2-ylidene)morpholin-4-ium
SMILESC1CCNC(=[N+]2CCOCC2)CC1
InChIInChI=1S/C10H18N2O/c1-2-4-10(11-5-3-1)12-6-8-13-9-7-12/h1-9H2/p+1
InChIKeyIZJJUHJEAPWLQO-UHFFFAOYSA-O
XLogP0.59
TPSA24.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-2-ylidene)morpholin-4-ium?
The IUPAC name of 4-(azepan-2-ylidene)morpholin-4-ium (CID 7713739) is 4-(azepan-2-ylidene)morpholin-4-ium.
What is the SMILES notation for 4-(azepan-2-ylidene)morpholin-4-ium?
The canonical SMILES for 4-(azepan-2-ylidene)morpholin-4-ium is C1CCNC(=[N+]2CCOCC2)CC1.
What is the InChIKey of 4-(azepan-2-ylidene)morpholin-4-ium?
The InChIKey is IZJJUHJEAPWLQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18N2O/c1-2-4-10(11-5-3-1)12-6-8-13-9-7-12/h1-9H2/p+1.
What are the key properties of 4-(azepan-2-ylidene)morpholin-4-ium?
4-(azepan-2-ylidene)morpholin-4-ium has a molecular weight of 183.27 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-2-ylidene)morpholin-4-ium is sourced from PubChem (CID 7713739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).