3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;1-hexadecylpyridin-1-ium

C54H83N6O2+ — CID 122446049

IUPAC3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.CCN(CC)CC(=O)Nc1c(C)cccc1C.CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C21H38N.C19H23N3O.C14H22N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16;1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h15,17-18,20-21H,2-14,16,19H2,1H3;3-7,9-12H,8,13-15H2,1-2H3;7-9H,5-6,10H2,1-4H3,(H,15,17)/q+1;;
InChIKeyVFUHUOAZFKUSPH-UHFFFAOYSA-N
MW848.30 g/mol
LogP12.45
Rot. Bonds27

About 3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;1-hexadecylpyridin-1-ium

3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;1-hexadecylpyridin-1-ium (PubChem CID 122446049) has the molecular formula C54H83N6O2+ and a molecular weight of 848.30 g/mol. Its IUPAC name is 3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;1-hexadecylpyridin-1-ium.

Molecular Properties

Compound Name3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;1-hexadecylpyridin-1-ium
PubChem CID122446049
Molecular FormulaC54H83N6O2+
Molecular Weight848.30 g/mol
Exact Mass847.66
IUPAC Name3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.CCN(CC)CC(=O)Nc1c(C)cccc1C.CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C21H38N.C19H23N3O.C14H22N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16;1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h15,17-18,20-21H,2-14,16,19H2,1H3;3-7,9-12H,8,13-15H2,1-2H3;7-9H,5-6,10H2,1-4H3,(H,15,17)/q+1;;
InChIKeyVFUHUOAZFKUSPH-UHFFFAOYSA-N
XLogP12.45
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.30
LogP ≤ 512.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine
CID 12555
3-(1-benzylindazol-3-yl)oxy-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
CID 71313729
1-benzyl-3-[3-(dimethylamino)propoxy]indazol-5-ol;hydrochloride
CID 131667992
3-(1-benzyl-5-methylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;methane
CID 158883315
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]ethyl nonyl carbonate
CID 130251780
1-benzyl-3-(3-chloropropoxy)indazole;hydrochloride
CID 71371657
bis(2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide);dihydrochloride
CID 69335483
CID 89442401
CID 89442401
N-(1-benzylindazol-3-yl)-3-(dimethylamino)propanamide
CID 165350997
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 68814449
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-hexyl-3-(2-hydroxybenzoyl)benzoic acid
CID 174834050
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;4-tetradecylbenzenesulfonic acid
CID 155092479

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;1-hexadecylpyridin-1-ium?
The IUPAC name of 3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;1-hexadecylpyridin-1-ium (CID 122446049) is 3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;1-hexadecylpyridin-1-ium.
What is the SMILES notation for 3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;1-hexadecylpyridin-1-ium?
The canonical SMILES for 3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;1-hexadecylpyridin-1-ium is CCCCCCCCCCCCCCCC[n+]1ccccc1.CCN(CC)CC(=O)Nc1c(C)cccc1C.CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;1-hexadecylpyridin-1-ium?
The InChIKey is VFUHUOAZFKUSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N.C19H23N3O.C14H22N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16;1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h15,17-18,20-21H,2-14,16,19H2,1H3;3-7,9-12H,8,13-15H2,1-2H3;7-9H,5-6,10H2,1-4H3,(H,15,17)/q+1;;.
What are the key properties of 3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;1-hexadecylpyridin-1-ium?
3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;1-hexadecylpyridin-1-ium has a molecular weight of 848.30 g/mol, XLogP of 12.45, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;1-hexadecylpyridin-1-ium is sourced from PubChem (CID 122446049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).