N-[2-methyl-3-[(4-pyrrolidin-1-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-pyrrolidin-1-ylphenyl)methanimine chloride

C26H31ClN6 — CID 70391152

IUPACN-[2-methyl-3-[(4-pyrrolidin-1-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-pyrrolidin-1-ylphenyl)methanimine chloride
SMILESCc1n(N=Cc2ccc(N3CCCC3)cc2)cc[n+]1N=Cc1ccc(N2CCCC2)cc1.[Cl-]
InChIInChI=1S/C26H31N6.ClH/c1-22-31(27-20-23-6-10-25(11-7-23)29-14-2-3-15-29)18-19-32(22)28-21-24-8-12-26(13-9-24)30-16-4-5-17-30;/h6-13,18-21H,2-5,14-17H2,1H3;1H/q+1;/p-1
InChIKeyOYZCLGGMQKANEZ-UHFFFAOYSA-M
MW463.03 g/mol
LogP1.05
Rot. Bonds6

About N-[2-methyl-3-[(4-pyrrolidin-1-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-pyrrolidin-1-ylphenyl)methanimine chloride

N-[2-methyl-3-[(4-pyrrolidin-1-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-pyrrolidin-1-ylphenyl)methanimine chloride (PubChem CID 70391152) has the molecular formula C26H31ClN6 and a molecular weight of 463.03 g/mol. Its IUPAC name is N-[2-methyl-3-[(4-pyrrolidin-1-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-pyrrolidin-1-ylphenyl)methanimine chloride.

Molecular Properties

Compound NameN-[2-methyl-3-[(4-pyrrolidin-1-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-pyrrolidin-1-ylphenyl)methanimine chloride
PubChem CID70391152
Molecular FormulaC26H31ClN6
Molecular Weight463.03 g/mol
Exact Mass462.23
IUPAC NameN-[2-methyl-3-[(4-pyrrolidin-1-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-pyrrolidin-1-ylphenyl)methanimine chloride
SMILESCc1n(N=Cc2ccc(N3CCCC3)cc2)cc[n+]1N=Cc1ccc(N2CCCC2)cc1.[Cl-]
InChIInChI=1S/C26H31N6.ClH/c1-22-31(27-20-23-6-10-25(11-7-23)29-14-2-3-15-29)18-19-32(22)28-21-24-8-12-26(13-9-24)30-16-4-5-17-30;/h6-13,18-21H,2-5,14-17H2,1H3;1H/q+1;/p-1
InChIKeyOYZCLGGMQKANEZ-UHFFFAOYSA-M
XLogP1.05
TPSA40.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.03
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
CID 57120641
N-[2-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-morpholin-4-ylphenyl)methanimine chloride
CID 70391158
(E)-N-(2,3-dimethylimidazol-3-ium-1-yl)-1-phenylmethanimine
CID 22167387
(E)-1-(4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6859857
1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979
1-methyl-4-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 71447202
1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 91995316
N-[[4-(azetidin-1-yl)phenyl]methylidene]hydroxylamine
CID 141349940
(E)-N-(2-ethylpyrazol-3-yl)-1-(4-pyrrolidin-1-ylphenyl)methanimine
CID 66575032
(E)-N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-1-(4-piperidin-1-ylphenyl)methanimine
CID 172986311
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 169484506

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[(4-pyrrolidin-1-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-pyrrolidin-1-ylphenyl)methanimine chloride?
The IUPAC name of N-[2-methyl-3-[(4-pyrrolidin-1-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-pyrrolidin-1-ylphenyl)methanimine chloride (CID 70391152) is N-[2-methyl-3-[(4-pyrrolidin-1-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-pyrrolidin-1-ylphenyl)methanimine chloride.
What is the SMILES notation for N-[2-methyl-3-[(4-pyrrolidin-1-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-pyrrolidin-1-ylphenyl)methanimine chloride?
The canonical SMILES for N-[2-methyl-3-[(4-pyrrolidin-1-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-pyrrolidin-1-ylphenyl)methanimine chloride is Cc1n(N=Cc2ccc(N3CCCC3)cc2)cc[n+]1N=Cc1ccc(N2CCCC2)cc1.[Cl-].
What is the InChIKey of N-[2-methyl-3-[(4-pyrrolidin-1-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-pyrrolidin-1-ylphenyl)methanimine chloride?
The InChIKey is OYZCLGGMQKANEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H31N6.ClH/c1-22-31(27-20-23-6-10-25(11-7-23)29-14-2-3-15-29)18-19-32(22)28-21-24-8-12-26(13-9-24)30-16-4-5-17-30;/h6-13,18-21H,2-5,14-17H2,1H3;1H/q+1;/p-1.
What are the key properties of N-[2-methyl-3-[(4-pyrrolidin-1-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-pyrrolidin-1-ylphenyl)methanimine chloride?
N-[2-methyl-3-[(4-pyrrolidin-1-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-pyrrolidin-1-ylphenyl)methanimine chloride has a molecular weight of 463.03 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-[(4-pyrrolidin-1-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-pyrrolidin-1-ylphenyl)methanimine chloride is sourced from PubChem (CID 70391152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).