2,5-dibutoxy-N,4-dimethyl-N-[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline

C23H34N3O2+ — CID 88567290

IUPAC2,5-dibutoxy-N,4-dimethyl-N-[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline
SMILESCCCCOc1cc(N(C)/N=C/c2cccc[n+]2C)c(OCCCC)cc1C
InChIInChI=1S/C23H34N3O2/c1-6-8-14-27-22-17-21(23(16-19(22)3)28-15-9-7-2)26(5)24-18-20-12-10-11-13-25(20)4/h10-13,16-18H,6-9,14-15H2,1-5H3/q+1
InChIKeyNOVWYMLQWQVQOJ-UHFFFAOYSA-N
MW384.54 g/mol
LogP4.65
Rot. Bonds11

About 2,5-dibutoxy-N,4-dimethyl-N-[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline

2,5-dibutoxy-N,4-dimethyl-N-[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline (PubChem CID 88567290) has the molecular formula C23H34N3O2+ and a molecular weight of 384.54 g/mol. Its IUPAC name is 2,5-dibutoxy-N,4-dimethyl-N-[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline.

Molecular Properties

Compound Name2,5-dibutoxy-N,4-dimethyl-N-[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline
PubChem CID88567290
Molecular FormulaC23H34N3O2+
Molecular Weight384.54 g/mol
Exact Mass384.26
IUPAC Name2,5-dibutoxy-N,4-dimethyl-N-[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline
SMILESCCCCOc1cc(N(C)/N=C/c2cccc[n+]2C)c(OCCCC)cc1C
InChIInChI=1S/C23H34N3O2/c1-6-8-14-27-22-17-21(23(16-19(22)3)28-15-9-7-2)26(5)24-18-20-12-10-11-13-25(20)4/h10-13,16-18H,6-9,14-15H2,1-5H3/q+1
InChIKeyNOVWYMLQWQVQOJ-UHFFFAOYSA-N
XLogP4.65
TPSA37.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
1-(4-methyl-2,5-dipentoxyphenyl)-N-phenylmethanimine
CID 102439863
1-butoxy-4-methoxy-2,5-dimethylbenzene
CID 58371109
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
N-methyl-2-propoxy-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline
CID 20599357
butyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide
CID 173451305
N-acetyl-2-(4-hexadecoxy-2-methylphenoxy)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide
CID 19015761
N-[(4-hexoxyphenyl)methylideneamino]-N-methylaniline
CID 143565465
N-[(4-butoxy-2,6-dimethylphenyl)methylideneamino]aniline
CID 169381913
4-butoxy-2-chloro-5-methylaniline
CID 115555294
3-butoxy-4-methylphenol
CID 54016675
2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene
CID 165016144

Frequently Asked Questions

What is the IUPAC name of 2,5-dibutoxy-N,4-dimethyl-N-[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline?
The IUPAC name of 2,5-dibutoxy-N,4-dimethyl-N-[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline (CID 88567290) is 2,5-dibutoxy-N,4-dimethyl-N-[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline.
What is the SMILES notation for 2,5-dibutoxy-N,4-dimethyl-N-[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline?
The canonical SMILES for 2,5-dibutoxy-N,4-dimethyl-N-[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline is CCCCOc1cc(N(C)/N=C/c2cccc[n+]2C)c(OCCCC)cc1C.
What is the InChIKey of 2,5-dibutoxy-N,4-dimethyl-N-[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline?
The InChIKey is NOVWYMLQWQVQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N3O2/c1-6-8-14-27-22-17-21(23(16-19(22)3)28-15-9-7-2)26(5)24-18-20-12-10-11-13-25(20)4/h10-13,16-18H,6-9,14-15H2,1-5H3/q+1.
What are the key properties of 2,5-dibutoxy-N,4-dimethyl-N-[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline?
2,5-dibutoxy-N,4-dimethyl-N-[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline has a molecular weight of 384.54 g/mol, XLogP of 4.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibutoxy-N,4-dimethyl-N-[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline is sourced from PubChem (CID 88567290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).