[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]azanium dichloride

C14H20Cl2N4 — CID 11483869

IUPAC[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]azanium dichloride
SMILESC[n+]1ccn(C2CCN(c3ccc([NH3+])cc3)C2)c1.[Cl-].[Cl-]
InChIInChI=1S/C14H19N4.2ClH/c1-16-8-9-18(11-16)14-6-7-17(10-14)13-4-2-12(15)3-5-13;;/h2-5,8-9,11,14H,6-7,10,15H2,1H3;2*1H/q+1;;/p-1
InChIKeyMJDGEEQIHHMWKP-UHFFFAOYSA-M
MW315.25 g/mol
LogP-5.35
Rot. Bonds2

About [4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]azanium dichloride

[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]azanium dichloride (PubChem CID 11483869) has the molecular formula C14H20Cl2N4 and a molecular weight of 315.25 g/mol. Its IUPAC name is [4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]azanium dichloride.

Molecular Properties

Compound Name[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]azanium dichloride
PubChem CID11483869
Molecular FormulaC14H20Cl2N4
Molecular Weight315.25 g/mol
Exact Mass314.11
IUPAC Name[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]azanium dichloride
SMILESC[n+]1ccn(C2CCN(c3ccc([NH3+])cc3)C2)c1.[Cl-].[Cl-]
InChIInChI=1S/C14H19N4.2ClH/c1-16-8-9-18(11-16)14-6-7-17(10-14)13-4-2-12(15)3-5-13;;/h2-5,8-9,11,14H,6-7,10,15H2,1H3;2*1H/q+1;;/p-1
InChIKeyMJDGEEQIHHMWKP-UHFFFAOYSA-M
XLogP-5.35
TPSA39.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 5-5.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methane;4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]aniline;chloride
CID 159322780
2-methyl-4,6-bis[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]benzene-1,3-diol
CID 87205472
3-hydroxy-2-methyl-6-[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]imino-4-[[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]methyl]cyclohexa-2,4-dien-1-one
CID 58150923
5-amino-4-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-2-[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]cyclohexa-2,5-dien-1-one;[1-[4-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium;[1-[4-[[2-amino-4-oxo-5-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]anilino]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium
CID 161375843
2-methyl-4-(3-pyrazol-1-ylpyrrolidin-1-yl)pyridine
CID 126946437
1-phenylpyrrolidin-3-ol
CID 11171152
(1R)-1-[4-(3-piperidin-1-ylpyrrolidin-1-yl)phenyl]ethanamine
CID 78936816
methanesulfonate;4-[4-(3-methylimidazol-3-ium-1-yl)-2-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-1-yl]aniline
CID 87939968
4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]benzamide
CID 67137204
(3S)-1-(4-bromophenyl)pyrrolidin-3-ol
CID 67148437
(2R,6S)-2,6-dimethyl-4-(1-phenylpyrrolidin-3-yl)morpholine
CID 131936440
4-(4-imidazol-1-ylpiperidin-1-yl)-N,N-dimethylaniline
CID 123713425

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]azanium dichloride?
The IUPAC name of [4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]azanium dichloride (CID 11483869) is [4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]azanium dichloride.
What is the SMILES notation for [4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]azanium dichloride?
The canonical SMILES for [4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]azanium dichloride is C[n+]1ccn(C2CCN(c3ccc([NH3+])cc3)C2)c1.[Cl-].[Cl-].
What is the InChIKey of [4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]azanium dichloride?
The InChIKey is MJDGEEQIHHMWKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19N4.2ClH/c1-16-8-9-18(11-16)14-6-7-17(10-14)13-4-2-12(15)3-5-13;;/h2-5,8-9,11,14H,6-7,10,15H2,1H3;2*1H/q+1;;/p-1.
What are the key properties of [4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]azanium dichloride?
[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]azanium dichloride has a molecular weight of 315.25 g/mol, XLogP of -5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]azanium dichloride is sourced from PubChem (CID 11483869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).