[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-[6-(trimethylazaniumyl)hexyl]azanium

C21H40N4+2 — CID 20829228

IUPAC[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-[6-(trimethylazaniumyl)hexyl]azanium
SMILESC[N+](C)(C)CCCCCC[N+](C)(C)C1CCN(c2ccc(N)cc2)C1
InChIInChI=1S/C21H40N4/c1-24(2,3)16-8-6-7-9-17-25(4,5)21-14-15-23(18-21)20-12-10-19(22)11-13-20/h10-13,21H,6-9,14-18,22H2,1-5H3/q+2
InChIKeyKUCKENWYOPMYCR-UHFFFAOYSA-N
MW348.58 g/mol
LogP3.19
Rot. Bonds9

About [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-[6-(trimethylazaniumyl)hexyl]azanium

[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-[6-(trimethylazaniumyl)hexyl]azanium (PubChem CID 20829228) has the molecular formula C21H40N4+2 and a molecular weight of 348.58 g/mol. Its IUPAC name is [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-[6-(trimethylazaniumyl)hexyl]azanium.

Molecular Properties

Compound Name[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-[6-(trimethylazaniumyl)hexyl]azanium
PubChem CID20829228
Molecular FormulaC21H40N4+2
Molecular Weight348.58 g/mol
Exact Mass348.32
IUPAC Name[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-[6-(trimethylazaniumyl)hexyl]azanium
SMILESC[N+](C)(C)CCCCCC[N+](C)(C)C1CCN(c2ccc(N)cc2)C1
InChIInChI=1S/C21H40N4/c1-24(2,3)16-8-6-7-9-17-25(4,5)21-14-15-23(18-21)20-12-10-19(22)11-13-20/h10-13,21H,6-9,14-18,22H2,1-5H3/q+2
InChIKeyKUCKENWYOPMYCR-UHFFFAOYSA-N
XLogP3.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 53.19
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 7472
CID 7472
CID 7120
CID 7120
CID 7589
CID 7589
CID 75145
CID 75145
CID 33984
CID 33984
CID 81206
CID 81206
CID 7736
CID 7736
CID 18320
CID 18320
CID 936738
CID 936738
CID 74271
CID 74271
CID 7688
CID 7688
CID 737253
CID 737253

Frequently Asked Questions

What is the IUPAC name of [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-[6-(trimethylazaniumyl)hexyl]azanium?
The IUPAC name of [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-[6-(trimethylazaniumyl)hexyl]azanium (CID 20829228) is [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-[6-(trimethylazaniumyl)hexyl]azanium.
What is the SMILES notation for [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-[6-(trimethylazaniumyl)hexyl]azanium?
The canonical SMILES for [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-[6-(trimethylazaniumyl)hexyl]azanium is C[N+](C)(C)CCCCCC[N+](C)(C)C1CCN(c2ccc(N)cc2)C1.
What is the InChIKey of [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-[6-(trimethylazaniumyl)hexyl]azanium?
The InChIKey is KUCKENWYOPMYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4/c1-24(2,3)16-8-6-7-9-17-25(4,5)21-14-15-23(18-21)20-12-10-19(22)11-13-20/h10-13,21H,6-9,14-18,22H2,1-5H3/q+2.
What are the key properties of [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-[6-(trimethylazaniumyl)hexyl]azanium?
[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-[6-(trimethylazaniumyl)hexyl]azanium has a molecular weight of 348.58 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-[6-(trimethylazaniumyl)hexyl]azanium is sourced from PubChem (CID 20829228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).