N-[1-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)buta-2,3-dien-2-yl]-2,6-dimethylaniline;molecular hydrogen

C25H35N2+ — CID 176531230

IUPACN-[1-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)buta-2,3-dien-2-yl]-2,6-dimethylaniline;molecular hydrogen
SMILESC=C=C(C[N+]1(CC)CCCC(c2ccccc2)C1)Nc1c(C)cccc1C.[H][H]
InChIInChI=1S/C25H33N2.H2/c1-5-24(26-25-20(3)12-10-13-21(25)4)19-27(6-2)17-11-16-23(18-27)22-14-8-7-9-15-22;/h7-10,12-15,23,26H,1,6,11,16-19H2,2-4H3;1H/q+1;
InChIKeyLRUKSQMYAZROOV-UHFFFAOYSA-N
MW363.57 g/mol
LogP6.04
Rot. Bonds6

About N-[1-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)buta-2,3-dien-2-yl]-2,6-dimethylaniline;molecular hydrogen

N-[1-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)buta-2,3-dien-2-yl]-2,6-dimethylaniline;molecular hydrogen (PubChem CID 176531230) has the molecular formula C25H35N2+ and a molecular weight of 363.57 g/mol. Its IUPAC name is N-[1-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)buta-2,3-dien-2-yl]-2,6-dimethylaniline;molecular hydrogen.

Molecular Properties

Compound NameN-[1-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)buta-2,3-dien-2-yl]-2,6-dimethylaniline;molecular hydrogen
PubChem CID176531230
Molecular FormulaC25H35N2+
Molecular Weight363.57 g/mol
Exact Mass363.28
IUPAC NameN-[1-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)buta-2,3-dien-2-yl]-2,6-dimethylaniline;molecular hydrogen
SMILESC=C=C(C[N+]1(CC)CCCC(c2ccccc2)C1)Nc1c(C)cccc1C.[H][H]
InChIInChI=1S/C25H33N2.H2/c1-5-24(26-25-20(3)12-10-13-21(25)4)19-27(6-2)17-11-16-23(18-27)22-14-8-7-9-15-22;/h7-10,12-15,23,26H,1,6,11,16-19H2,2-4H3;1H/q+1;
InChIKeyLRUKSQMYAZROOV-UHFFFAOYSA-N
XLogP6.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.57
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide
CID 155101169
2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide
CID 155615700
N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)propanamide
CID 155615643
2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730
methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
CID 155115219
2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 155615652
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N,N-dimethylpiperidin-1-ium-3-carboxamide;yttrium
CID 157330294
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium
CID 162138502
2-[3-(2-cyclopentylacetyl)-1-ethylpiperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;yttrium
CID 159372449
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N-propylpiperidin-1-ium-3-carboxamide;yttrium
CID 159634516
2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide
CID 155615690
N-(2,6-dimethylphenyl)-2-(1-ethyl-4-pyridin-2-ylpiperidin-1-ium-1-yl)acetamide
CID 155615737

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)buta-2,3-dien-2-yl]-2,6-dimethylaniline;molecular hydrogen?
The IUPAC name of N-[1-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)buta-2,3-dien-2-yl]-2,6-dimethylaniline;molecular hydrogen (CID 176531230) is N-[1-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)buta-2,3-dien-2-yl]-2,6-dimethylaniline;molecular hydrogen.
What is the SMILES notation for N-[1-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)buta-2,3-dien-2-yl]-2,6-dimethylaniline;molecular hydrogen?
The canonical SMILES for N-[1-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)buta-2,3-dien-2-yl]-2,6-dimethylaniline;molecular hydrogen is C=C=C(C[N+]1(CC)CCCC(c2ccccc2)C1)Nc1c(C)cccc1C.[H][H].
What is the InChIKey of N-[1-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)buta-2,3-dien-2-yl]-2,6-dimethylaniline;molecular hydrogen?
The InChIKey is LRUKSQMYAZROOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N2.H2/c1-5-24(26-25-20(3)12-10-13-21(25)4)19-27(6-2)17-11-16-23(18-27)22-14-8-7-9-15-22;/h7-10,12-15,23,26H,1,6,11,16-19H2,2-4H3;1H/q+1;.
What are the key properties of N-[1-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)buta-2,3-dien-2-yl]-2,6-dimethylaniline;molecular hydrogen?
N-[1-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)buta-2,3-dien-2-yl]-2,6-dimethylaniline;molecular hydrogen has a molecular weight of 363.57 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)buta-2,3-dien-2-yl]-2,6-dimethylaniline;molecular hydrogen is sourced from PubChem (CID 176531230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).