4-nitro-N-prop-2-enyl-N-[4-(1-prop-2-enylpyrrolidin-1-ium-1-yl)butyl]aniline

C20H30N3O2+ — CID 23241112

IUPAC4-nitro-N-prop-2-enyl-N-[4-(1-prop-2-enylpyrrolidin-1-ium-1-yl)butyl]aniline
SMILESC=CCN(CCCC[N+]1(CC=C)CCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H30N3O2/c1-3-13-21(19-9-11-20(12-10-19)22(24)25)14-5-6-16-23(15-4-2)17-7-8-18-23/h3-4,9-12H,1-2,5-8,13-18H2/q+1
InChIKeyWKYKFUUFWKUXBC-UHFFFAOYSA-N
MW344.48 g/mol
LogP4.16
Rot. Bonds11

About 4-nitro-N-prop-2-enyl-N-[4-(1-prop-2-enylpyrrolidin-1-ium-1-yl)butyl]aniline

4-nitro-N-prop-2-enyl-N-[4-(1-prop-2-enylpyrrolidin-1-ium-1-yl)butyl]aniline (PubChem CID 23241112) has the molecular formula C20H30N3O2+ and a molecular weight of 344.48 g/mol. Its IUPAC name is 4-nitro-N-prop-2-enyl-N-[4-(1-prop-2-enylpyrrolidin-1-ium-1-yl)butyl]aniline.

Molecular Properties

Compound Name4-nitro-N-prop-2-enyl-N-[4-(1-prop-2-enylpyrrolidin-1-ium-1-yl)butyl]aniline
PubChem CID23241112
Molecular FormulaC20H30N3O2+
Molecular Weight344.48 g/mol
Exact Mass344.23
IUPAC Name4-nitro-N-prop-2-enyl-N-[4-(1-prop-2-enylpyrrolidin-1-ium-1-yl)butyl]aniline
SMILESC=CCN(CCCC[N+]1(CC=C)CCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H30N3O2/c1-3-13-21(19-9-11-20(12-10-19)22(24)25)14-5-6-16-23(15-4-2)17-7-8-18-23/h3-4,9-12H,1-2,5-8,13-18H2/q+1
InChIKeyWKYKFUUFWKUXBC-UHFFFAOYSA-N
XLogP4.16
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-prop-2-enyl-N-[4-(1-prop-2-enylpyrrolidin-1-ium-1-yl)butyl]aniline?
The IUPAC name of 4-nitro-N-prop-2-enyl-N-[4-(1-prop-2-enylpyrrolidin-1-ium-1-yl)butyl]aniline (CID 23241112) is 4-nitro-N-prop-2-enyl-N-[4-(1-prop-2-enylpyrrolidin-1-ium-1-yl)butyl]aniline.
What is the SMILES notation for 4-nitro-N-prop-2-enyl-N-[4-(1-prop-2-enylpyrrolidin-1-ium-1-yl)butyl]aniline?
The canonical SMILES for 4-nitro-N-prop-2-enyl-N-[4-(1-prop-2-enylpyrrolidin-1-ium-1-yl)butyl]aniline is C=CCN(CCCC[N+]1(CC=C)CCCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-prop-2-enyl-N-[4-(1-prop-2-enylpyrrolidin-1-ium-1-yl)butyl]aniline?
The InChIKey is WKYKFUUFWKUXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N3O2/c1-3-13-21(19-9-11-20(12-10-19)22(24)25)14-5-6-16-23(15-4-2)17-7-8-18-23/h3-4,9-12H,1-2,5-8,13-18H2/q+1.
What are the key properties of 4-nitro-N-prop-2-enyl-N-[4-(1-prop-2-enylpyrrolidin-1-ium-1-yl)butyl]aniline?
4-nitro-N-prop-2-enyl-N-[4-(1-prop-2-enylpyrrolidin-1-ium-1-yl)butyl]aniline has a molecular weight of 344.48 g/mol, XLogP of 4.16, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-prop-2-enyl-N-[4-(1-prop-2-enylpyrrolidin-1-ium-1-yl)butyl]aniline is sourced from PubChem (CID 23241112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).