[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide

C35H63IN6+2 — CID 173087981

IUPAC[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide
SMILESCCCCCC[N+](C)(C)C1CCN(c2ccc(N)cc2)C1.CCCCC[N+](C)(C)C1CCN(c2ccc(N)cc2)C1.I
InChIInChI=1S/C18H32N3.C17H30N3.HI/c1-4-5-6-7-14-21(2,3)18-12-13-20(15-18)17-10-8-16(19)9-11-17;1-4-5-6-13-20(2,3)17-11-12-19(14-17)16-9-7-15(18)8-10-16;/h8-11,18H,4-7,12-15,19H2,1-3H3;7-10,17H,4-6,11-14,18H2,1-3H3;1H/q2*+1;
InChIKeyBDXSIPPSXBTUMD-UHFFFAOYSA-N
MW694.84 g/mol
LogP7.24
Rot. Bonds13

About [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide

[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide (PubChem CID 173087981) has the molecular formula C35H63IN6+2 and a molecular weight of 694.84 g/mol. Its IUPAC name is [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide.

Molecular Properties

Compound Name[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide
PubChem CID173087981
Molecular FormulaC35H63IN6+2
Molecular Weight694.84 g/mol
Exact Mass694.41
IUPAC Name[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide
SMILESCCCCCC[N+](C)(C)C1CCN(c2ccc(N)cc2)C1.CCCCC[N+](C)(C)C1CCN(c2ccc(N)cc2)C1.I
InChIInChI=1S/C18H32N3.C17H30N3.HI/c1-4-5-6-7-14-21(2,3)18-12-13-20(15-18)17-10-8-16(19)9-11-17;1-4-5-6-13-20(2,3)17-11-12-19(14-17)16-9-7-15(18)8-10-16;/h8-11,18H,4-7,12-15,19H2,1-3H3;7-10,17H,4-6,11-14,18H2,1-3H3;1H/q2*+1;
InChIKeyBDXSIPPSXBTUMD-UHFFFAOYSA-N
XLogP7.24
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.84
LogP ≤ 57.24
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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

bis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride
CID 162120474
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
[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-propylazanium;propyl sulfate
CID 18668002
[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium
CID 143753053
(4-amino-2,3-dimethylheptan-2-yl)-[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethylazanium;chloride;hydrochloride
CID 173087856
[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-[3-(trimethyl-λ4-sulfanyl)propyl]azanium;chloromethane
CID 143753052
4-[3-[6-(dimethylamino)hexyl]pyrrolidin-1-yl]aniline;hydroiodide
CID 173073608
4-(3-ethylpiperidin-1-yl)aniline
CID 43584200
4-[3-[3-(dimethylamino)propyl]pyrrolidin-1-yl]aniline;hydroiodide
CID 173073611
4-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]aniline
CID 129499176
1-(4-aminophenyl)-N,N-diethylpiperidin-4-amine
CID 19804348

Frequently Asked Questions

What is the IUPAC name of [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide?
The IUPAC name of [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide (CID 173087981) is [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide.
What is the SMILES notation for [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide?
The canonical SMILES for [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide is CCCCCC[N+](C)(C)C1CCN(c2ccc(N)cc2)C1.CCCCC[N+](C)(C)C1CCN(c2ccc(N)cc2)C1.I.
What is the InChIKey of [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide?
The InChIKey is BDXSIPPSXBTUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N3.C17H30N3.HI/c1-4-5-6-7-14-21(2,3)18-12-13-20(15-18)17-10-8-16(19)9-11-17;1-4-5-6-13-20(2,3)17-11-12-19(14-17)16-9-7-15(18)8-10-16;/h8-11,18H,4-7,12-15,19H2,1-3H3;7-10,17H,4-6,11-14,18H2,1-3H3;1H/q2*+1;.
What are the key properties of [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide?
[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide has a molecular weight of 694.84 g/mol, XLogP of 7.24, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide is sourced from PubChem (CID 173087981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).