CID 58852840

C11H24N4O2+ — CID 58852840

IUPAC—
SMILESCCNC=NC[N+]1([CH]CONC)CCOCC1
InChIInChI=1S/C11H24N4O2/c1-3-13-10-14-11-15(6-9-17-12-2)4-7-16-8-5-15/h6,10,12H,3-5,7-9,11H2,1-2H3,(H,13,14)/q+1
InChIKeyMLXWWOKYPZMZIQ-UHFFFAOYSA-N
MW244.34 g/mol
LogP-0.26
Rot. Bonds8

About CID 58852840

CID 58852840 (PubChem CID 58852840) has the molecular formula C11H24N4O2+ and a molecular weight of 244.34 g/mol.

Molecular Properties

Compound NameCID 58852840
PubChem CID58852840
Molecular FormulaC11H24N4O2+
Molecular Weight244.34 g/mol
Exact Mass244.19
IUPAC Name—
SMILESCCNC=NC[N+]1([CH]CONC)CCOCC1
InChIInChI=1S/C11H24N4O2/c1-3-13-10-14-11-15(6-9-17-12-2)4-7-16-8-5-15/h6,10,12H,3-5,7-9,11H2,1-2H3,(H,13,14)/q+1
InChIKeyMLXWWOKYPZMZIQ-UHFFFAOYSA-N
XLogP-0.26
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58852840?
The IUPAC name of CID 58852840 (CID 58852840) is not available.
What is the SMILES notation for CID 58852840?
The canonical SMILES for CID 58852840 is CCNC=NC[N+]1([CH]CONC)CCOCC1.
What is the InChIKey of CID 58852840?
The InChIKey is MLXWWOKYPZMZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N4O2/c1-3-13-10-14-11-15(6-9-17-12-2)4-7-16-8-5-15/h6,10,12H,3-5,7-9,11H2,1-2H3,(H,13,14)/q+1.
What are the key properties of CID 58852840?
CID 58852840 has a molecular weight of 244.34 g/mol, XLogP of -0.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58852840 is sourced from PubChem (CID 58852840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).