4-[4-[1-(3-aminopropyl)pyridin-1-ium-4-yl]butylideneamino]-N,N-dimethylaniline

C20H29N4+ — CID 145155353

IUPAC4-[4-[1-(3-aminopropyl)pyridin-1-ium-4-yl]butylideneamino]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/N=C/CCCc2cc[n+](CCCN)cc2)cc1
InChIInChI=1S/C20H29N4/c1-23(2)20-9-7-19(8-10-20)22-14-4-3-6-18-11-16-24(17-12-18)15-5-13-21/h7-12,14,16-17H,3-6,13,15,21H2,1-2H3/q+1/b22-14+
InChIKeyUTJFSUFGNREQQW-HYARGMPZSA-N
MW325.48 g/mol
LogP3.11
Rot. Bonds9

About 4-[4-[1-(3-aminopropyl)pyridin-1-ium-4-yl]butylideneamino]-N,N-dimethylaniline

4-[4-[1-(3-aminopropyl)pyridin-1-ium-4-yl]butylideneamino]-N,N-dimethylaniline (PubChem CID 145155353) has the molecular formula C20H29N4+ and a molecular weight of 325.48 g/mol. Its IUPAC name is 4-[4-[1-(3-aminopropyl)pyridin-1-ium-4-yl]butylideneamino]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[4-[1-(3-aminopropyl)pyridin-1-ium-4-yl]butylideneamino]-N,N-dimethylaniline
PubChem CID145155353
Molecular FormulaC20H29N4+
Molecular Weight325.48 g/mol
Exact Mass325.24
IUPAC Name4-[4-[1-(3-aminopropyl)pyridin-1-ium-4-yl]butylideneamino]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/N=C/CCCc2cc[n+](CCCN)cc2)cc1
InChIInChI=1S/C20H29N4/c1-23(2)20-9-7-19(8-10-20)22-14-4-3-6-18-11-16-24(17-12-18)15-5-13-21/h7-12,14,16-17H,3-6,13,15,21H2,1-2H3/q+1/b22-14+
InChIKeyUTJFSUFGNREQQW-HYARGMPZSA-N
XLogP3.11
TPSA45.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.11
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(3-aminopropyl)pyridin-1-ium-4-yl]butylideneamino]-N,N-dimethylaniline?
The IUPAC name of 4-[4-[1-(3-aminopropyl)pyridin-1-ium-4-yl]butylideneamino]-N,N-dimethylaniline (CID 145155353) is 4-[4-[1-(3-aminopropyl)pyridin-1-ium-4-yl]butylideneamino]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4-[1-(3-aminopropyl)pyridin-1-ium-4-yl]butylideneamino]-N,N-dimethylaniline?
The canonical SMILES for 4-[4-[1-(3-aminopropyl)pyridin-1-ium-4-yl]butylideneamino]-N,N-dimethylaniline is CN(C)c1ccc(/N=C/CCCc2cc[n+](CCCN)cc2)cc1.
What is the InChIKey of 4-[4-[1-(3-aminopropyl)pyridin-1-ium-4-yl]butylideneamino]-N,N-dimethylaniline?
The InChIKey is UTJFSUFGNREQQW-HYARGMPZSA-N. The full InChI is InChI=1S/C20H29N4/c1-23(2)20-9-7-19(8-10-20)22-14-4-3-6-18-11-16-24(17-12-18)15-5-13-21/h7-12,14,16-17H,3-6,13,15,21H2,1-2H3/q+1/b22-14+.
What are the key properties of 4-[4-[1-(3-aminopropyl)pyridin-1-ium-4-yl]butylideneamino]-N,N-dimethylaniline?
4-[4-[1-(3-aminopropyl)pyridin-1-ium-4-yl]butylideneamino]-N,N-dimethylaniline has a molecular weight of 325.48 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3-aminopropyl)pyridin-1-ium-4-yl]butylideneamino]-N,N-dimethylaniline is sourced from PubChem (CID 145155353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).