(5-cyano-5,5-diphenylpentyl)-dimethyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium dichloride

C27H39Cl2N3O — CID 10390947

IUPAC(5-cyano-5,5-diphenylpentyl)-dimethyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium dichloride
SMILESC[N+](C)(CCCCC(C#N)(c1ccccc1)c1ccccc1)CC[N+]1(C)CCOCC1.[Cl-].[Cl-]
InChIInChI=1S/C27H39N3O.2ClH/c1-29(2,18-19-30(3)20-22-31-23-21-30)17-11-10-16-27(24-28,25-12-6-4-7-13-25)26-14-8-5-9-15-26;;/h4-9,12-15H,10-11,16-23H2,1-3H3;2*1H/q+2;;/p-2
InChIKeyKQULNVINMHYPGH-UHFFFAOYSA-L
MW492.54 g/mol
LogP-1.77
Rot. Bonds10

About (5-cyano-5,5-diphenylpentyl)-dimethyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium dichloride

(5-cyano-5,5-diphenylpentyl)-dimethyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium dichloride (PubChem CID 10390947) has the molecular formula C27H39Cl2N3O and a molecular weight of 492.54 g/mol. Its IUPAC name is (5-cyano-5,5-diphenylpentyl)-dimethyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium dichloride.

Molecular Properties

Compound Name(5-cyano-5,5-diphenylpentyl)-dimethyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium dichloride
PubChem CID10390947
Molecular FormulaC27H39Cl2N3O
Molecular Weight492.54 g/mol
Exact Mass491.25
IUPAC Name(5-cyano-5,5-diphenylpentyl)-dimethyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium dichloride
SMILESC[N+](C)(CCCCC(C#N)(c1ccccc1)c1ccccc1)CC[N+]1(C)CCOCC1.[Cl-].[Cl-]
InChIInChI=1S/C27H39N3O.2ClH/c1-29(2,18-19-30(3)20-22-31-23-21-30)17-11-10-16-27(24-28,25-12-6-4-7-13-25)26-14-8-5-9-15-26;;/h4-9,12-15H,10-11,16-23H2,1-3H3;2*1H/q+2;;/p-2
InChIKeyKQULNVINMHYPGH-UHFFFAOYSA-L
XLogP-1.77
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 5-1.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-cyano-5,5-diphenylpentyl)-dimethyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium dichloride?
The IUPAC name of (5-cyano-5,5-diphenylpentyl)-dimethyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium dichloride (CID 10390947) is (5-cyano-5,5-diphenylpentyl)-dimethyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium dichloride.
What is the SMILES notation for (5-cyano-5,5-diphenylpentyl)-dimethyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium dichloride?
The canonical SMILES for (5-cyano-5,5-diphenylpentyl)-dimethyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium dichloride is C[N+](C)(CCCCC(C#N)(c1ccccc1)c1ccccc1)CC[N+]1(C)CCOCC1.[Cl-].[Cl-].
What is the InChIKey of (5-cyano-5,5-diphenylpentyl)-dimethyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium dichloride?
The InChIKey is KQULNVINMHYPGH-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H39N3O.2ClH/c1-29(2,18-19-30(3)20-22-31-23-21-30)17-11-10-16-27(24-28,25-12-6-4-7-13-25)26-14-8-5-9-15-26;;/h4-9,12-15H,10-11,16-23H2,1-3H3;2*1H/q+2;;/p-2.
What are the key properties of (5-cyano-5,5-diphenylpentyl)-dimethyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium dichloride?
(5-cyano-5,5-diphenylpentyl)-dimethyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium dichloride has a molecular weight of 492.54 g/mol, XLogP of -1.77, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-5,5-diphenylpentyl)-dimethyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium dichloride is sourced from PubChem (CID 10390947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).