5-imino-1-methyl-2-[3-(1-methylpyrrolidin-1-ium-1-yl)propoxy]cyclohex-3-en-1-amine

C15H28N3O+ — CID 123233154

IUPAC5-imino-1-methyl-2-[3-(1-methylpyrrolidin-1-ium-1-yl)propoxy]cyclohex-3-en-1-amine
SMILES[H]/N=C1\C=CC(OCCC[N+]2(C)CCCC2)C(C)(N)C1
InChIInChI=1S/C15H28N3O/c1-15(17)12-13(16)6-7-14(15)19-11-5-10-18(2)8-3-4-9-18/h6-7,14,16H,3-5,8-12,17H2,1-2H3/q+1/b16-13+
InChIKeyLOZBCHSYRORJTB-DTQAZKPQSA-N
MW266.41 g/mol
LogP1.70
Rot. Bonds5

About 5-imino-1-methyl-2-[3-(1-methylpyrrolidin-1-ium-1-yl)propoxy]cyclohex-3-en-1-amine

5-imino-1-methyl-2-[3-(1-methylpyrrolidin-1-ium-1-yl)propoxy]cyclohex-3-en-1-amine (PubChem CID 123233154) has the molecular formula C15H28N3O+ and a molecular weight of 266.41 g/mol. Its IUPAC name is 5-imino-1-methyl-2-[3-(1-methylpyrrolidin-1-ium-1-yl)propoxy]cyclohex-3-en-1-amine.

Molecular Properties

Compound Name5-imino-1-methyl-2-[3-(1-methylpyrrolidin-1-ium-1-yl)propoxy]cyclohex-3-en-1-amine
PubChem CID123233154
Molecular FormulaC15H28N3O+
Molecular Weight266.41 g/mol
Exact Mass266.22
IUPAC Name5-imino-1-methyl-2-[3-(1-methylpyrrolidin-1-ium-1-yl)propoxy]cyclohex-3-en-1-amine
SMILES[H]/N=C1\C=CC(OCCC[N+]2(C)CCCC2)C(C)(N)C1
InChIInChI=1S/C15H28N3O/c1-15(17)12-13(16)6-7-14(15)19-11-5-10-18(2)8-3-4-9-18/h6-7,14,16H,3-5,8-12,17H2,1-2H3/q+1/b16-13+
InChIKeyLOZBCHSYRORJTB-DTQAZKPQSA-N
XLogP1.70
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-imino-1-methyl-2-[3-(1-methylpyrrolidin-1-ium-1-yl)propoxy]cyclohex-3-en-1-amine?
The IUPAC name of 5-imino-1-methyl-2-[3-(1-methylpyrrolidin-1-ium-1-yl)propoxy]cyclohex-3-en-1-amine (CID 123233154) is 5-imino-1-methyl-2-[3-(1-methylpyrrolidin-1-ium-1-yl)propoxy]cyclohex-3-en-1-amine.
What is the SMILES notation for 5-imino-1-methyl-2-[3-(1-methylpyrrolidin-1-ium-1-yl)propoxy]cyclohex-3-en-1-amine?
The canonical SMILES for 5-imino-1-methyl-2-[3-(1-methylpyrrolidin-1-ium-1-yl)propoxy]cyclohex-3-en-1-amine is [H]/N=C1\C=CC(OCCC[N+]2(C)CCCC2)C(C)(N)C1.
What is the InChIKey of 5-imino-1-methyl-2-[3-(1-methylpyrrolidin-1-ium-1-yl)propoxy]cyclohex-3-en-1-amine?
The InChIKey is LOZBCHSYRORJTB-DTQAZKPQSA-N. The full InChI is InChI=1S/C15H28N3O/c1-15(17)12-13(16)6-7-14(15)19-11-5-10-18(2)8-3-4-9-18/h6-7,14,16H,3-5,8-12,17H2,1-2H3/q+1/b16-13+.
What are the key properties of 5-imino-1-methyl-2-[3-(1-methylpyrrolidin-1-ium-1-yl)propoxy]cyclohex-3-en-1-amine?
5-imino-1-methyl-2-[3-(1-methylpyrrolidin-1-ium-1-yl)propoxy]cyclohex-3-en-1-amine has a molecular weight of 266.41 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-1-methyl-2-[3-(1-methylpyrrolidin-1-ium-1-yl)propoxy]cyclohex-3-en-1-amine is sourced from PubChem (CID 123233154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).