bis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride

C54H100Cl2N6 — CID 162120474

IUPACbis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride
SMILESCCCCCCCCCCCCCC[N+](C)(C)C1CCN(c2ccc(N)c(C)c2)C1.CCCCCCCCCCCCCC[N+](C)(C)C1CCN(c2ccc(N)c(C)c2)C1.[Cl-].[Cl-]
InChIInChI=1S/2C27H50N3.2ClH/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-21-30(3,4)26-19-20-29(23-26)25-17-18-27(28)24(2)22-25;;/h2*17-18,22,26H,5-16,19-21,23,28H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyZHINDSBHCVGHJJ-UHFFFAOYSA-L
MW904.34 g/mol
LogP7.87
Rot. Bonds30

About bis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride

bis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride (PubChem CID 162120474) has the molecular formula C54H100Cl2N6 and a molecular weight of 904.34 g/mol. Its IUPAC name is bis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride.

Molecular Properties

Compound Namebis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride
PubChem CID162120474
Molecular FormulaC54H100Cl2N6
Molecular Weight904.34 g/mol
Exact Mass902.74
IUPAC Namebis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride
SMILESCCCCCCCCCCCCCC[N+](C)(C)C1CCN(c2ccc(N)c(C)c2)C1.CCCCCCCCCCCCCC[N+](C)(C)C1CCN(c2ccc(N)c(C)c2)C1.[Cl-].[Cl-]
InChIInChI=1S/2C27H50N3.2ClH/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-21-30(3,4)26-19-20-29(23-26)25-17-18-27(28)24(2)22-25;;/h2*17-18,22,26H,5-16,19-21,23,28H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyZHINDSBHCVGHJJ-UHFFFAOYSA-L
XLogP7.87
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.34
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze bis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium
CID 143753053
[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium;chloromethane
CID 143753052
[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide
CID 173087981
1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 112624191
2-[[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]oxy-oxophosphaniumyl]oxyethyl-trimethylazanium hydroxide
CID 158171033
bis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride
CID 173087840
bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride
CID 173087851
2-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 114796967
4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylaniline
CID 68975851
2-methyl-4-(3-propylazetidin-1-yl)aniline
CID 79689114
1-(4-amino-3-methylphenyl)piperidin-3-ol
CID 43502899
[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-(diaminomethylidene)azanium
CID 23132187

Frequently Asked Questions

What is the IUPAC name of bis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride?
The IUPAC name of bis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride (CID 162120474) is bis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride.
What is the SMILES notation for bis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride?
The canonical SMILES for bis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride is CCCCCCCCCCCCCC[N+](C)(C)C1CCN(c2ccc(N)c(C)c2)C1.CCCCCCCCCCCCCC[N+](C)(C)C1CCN(c2ccc(N)c(C)c2)C1.[Cl-].[Cl-].
What is the InChIKey of bis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride?
The InChIKey is ZHINDSBHCVGHJJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H50N3.2ClH/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-21-30(3,4)26-19-20-29(23-26)25-17-18-27(28)24(2)22-25;;/h2*17-18,22,26H,5-16,19-21,23,28H2,1-4H3;2*1H/q2*+1;;/p-2.
What are the key properties of bis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride?
bis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride has a molecular weight of 904.34 g/mol, XLogP of 7.87, 30 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride is sourced from PubChem (CID 162120474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).