4-[4-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]aniline chloride

C18H31ClN4 — CID 18436431

IUPAC4-[4-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]aniline chloride
SMILESC[N+]1(CCCN2CCCC2)CCN(c2ccc(N)cc2)CC1.[Cl-]
InChIInChI=1S/C18H31N4.ClH/c1-22(14-4-11-20-9-2-3-10-20)15-12-21(13-16-22)18-7-5-17(19)6-8-18;/h5-8H,2-4,9-16,19H2,1H3;1H/q+1;/p-1
InChIKeyVTNNZGADGDVXEA-UHFFFAOYSA-M
MW338.93 g/mol
LogP-0.97
Rot. Bonds5

About 4-[4-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]aniline chloride

4-[4-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]aniline chloride (PubChem CID 18436431) has the molecular formula C18H31ClN4 and a molecular weight of 338.93 g/mol. Its IUPAC name is 4-[4-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]aniline chloride.

Molecular Properties

Compound Name4-[4-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]aniline chloride
PubChem CID18436431
Molecular FormulaC18H31ClN4
Molecular Weight338.93 g/mol
Exact Mass338.22
IUPAC Name4-[4-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]aniline chloride
SMILESC[N+]1(CCCN2CCCC2)CCN(c2ccc(N)cc2)CC1.[Cl-]
InChIInChI=1S/C18H31N4.ClH/c1-22(14-4-11-20-9-2-3-10-20)15-12-21(13-16-22)18-7-5-17(19)6-8-18;/h5-8H,2-4,9-16,19H2,1H3;1H/q+1;/p-1
InChIKeyVTNNZGADGDVXEA-UHFFFAOYSA-M
XLogP-0.97
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.93
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]aniline chloride?
The IUPAC name of 4-[4-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]aniline chloride (CID 18436431) is 4-[4-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]aniline chloride.
What is the SMILES notation for 4-[4-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]aniline chloride?
The canonical SMILES for 4-[4-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]aniline chloride is C[N+]1(CCCN2CCCC2)CCN(c2ccc(N)cc2)CC1.[Cl-].
What is the InChIKey of 4-[4-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]aniline chloride?
The InChIKey is VTNNZGADGDVXEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H31N4.ClH/c1-22(14-4-11-20-9-2-3-10-20)15-12-21(13-16-22)18-7-5-17(19)6-8-18;/h5-8H,2-4,9-16,19H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-[4-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]aniline chloride?
4-[4-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]aniline chloride has a molecular weight of 338.93 g/mol, XLogP of -0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]aniline chloride is sourced from PubChem (CID 18436431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).