[2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]heptyl]-(5-hydroxypentyl)-(5-sulfanylpentyl)azanium

C41H67N4O3S+ — CID 155036747

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]heptyl]-(5-hydroxypentyl)-(5-sulfanylpentyl)azanium
SMILESCc1cccc(C)c1NC(=O)C[N+](CCCCCO)(CCCCCS)CCCCCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C41H66N4O3S/c1-33-20-18-21-34(2)39(33)42-38(47)32-45(28-14-8-16-30-46,29-15-9-17-31-49)27-13-7-5-6-11-25-44-26-12-10-24-37(44)41(48)43-40-35(3)22-19-23-36(40)4/h18-23,37,46H,5-17,24-32H2,1-4H3,(H2-,42,43,47,48,49)/p+1/t37-,45?/m0/s1
InChIKeyAHSKMFWRZJVXKP-IEVWRSCNSA-O
MW696.08 g/mol
LogP8.38
Rot. Bonds23

About [2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]heptyl]-(5-hydroxypentyl)-(5-sulfanylpentyl)azanium

[2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]heptyl]-(5-hydroxypentyl)-(5-sulfanylpentyl)azanium (PubChem CID 155036747) has the molecular formula C41H67N4O3S+ and a molecular weight of 696.08 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]heptyl]-(5-hydroxypentyl)-(5-sulfanylpentyl)azanium.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]heptyl]-(5-hydroxypentyl)-(5-sulfanylpentyl)azanium
PubChem CID155036747
Molecular FormulaC41H67N4O3S+
Molecular Weight696.08 g/mol
Exact Mass695.49
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]heptyl]-(5-hydroxypentyl)-(5-sulfanylpentyl)azanium
SMILESCc1cccc(C)c1NC(=O)C[N+](CCCCCO)(CCCCCS)CCCCCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C41H66N4O3S/c1-33-20-18-21-34(2)39(33)42-38(47)32-45(28-14-8-16-30-46,29-15-9-17-31-49)27-13-7-5-6-11-25-44-26-12-10-24-37(44)41(48)43-40-35(3)22-19-23-36(40)4/h18-23,37,46H,5-17,24-32H2,1-4H3,(H2-,42,43,47,48,49)/p+1/t37-,45?/m0/s1
InChIKeyAHSKMFWRZJVXKP-IEVWRSCNSA-O
XLogP8.38
TPSA81.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.08
LogP ≤ 58.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl]-[8-[2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]octyl]-ethyl-propylazanium
CID 139406977
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
CID 77242336
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide chloride
CID 154730536
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;methanol
CID 66709536
(2S)-1-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]octyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
CID 139404957
1-(3-chloropropyl)-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;hydrochloride
CID 174852348
N-(2,6-dimethylphenyl)-1-(4-fluorobutyl)piperidine-2-carboxamide;hydrochloride
CID 174853104
(2S)-N-(2,6-dimethylphenyl)-1-(4-fluorobutyl)piperidine-2-carboxamide;hydrochloride
CID 156775866
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;phosphoric acid
CID 66615074
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;chloride;hydrate
CID 170923314
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;hydrate;hydrochloride
CID 6918111
(2S)-N-(2,6-dimethylphenyl)-1-(2-oxopropyl)piperidine-2-carboxamide
CID 151727892

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]heptyl]-(5-hydroxypentyl)-(5-sulfanylpentyl)azanium?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]heptyl]-(5-hydroxypentyl)-(5-sulfanylpentyl)azanium (CID 155036747) is [2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]heptyl]-(5-hydroxypentyl)-(5-sulfanylpentyl)azanium.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]heptyl]-(5-hydroxypentyl)-(5-sulfanylpentyl)azanium?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]heptyl]-(5-hydroxypentyl)-(5-sulfanylpentyl)azanium is Cc1cccc(C)c1NC(=O)C[N+](CCCCCO)(CCCCCS)CCCCCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]heptyl]-(5-hydroxypentyl)-(5-sulfanylpentyl)azanium?
The InChIKey is AHSKMFWRZJVXKP-IEVWRSCNSA-O. The full InChI is InChI=1S/C41H66N4O3S/c1-33-20-18-21-34(2)39(33)42-38(47)32-45(28-14-8-16-30-46,29-15-9-17-31-49)27-13-7-5-6-11-25-44-26-12-10-24-37(44)41(48)43-40-35(3)22-19-23-36(40)4/h18-23,37,46H,5-17,24-32H2,1-4H3,(H2-,42,43,47,48,49)/p+1/t37-,45?/m0/s1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]heptyl]-(5-hydroxypentyl)-(5-sulfanylpentyl)azanium?
[2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]heptyl]-(5-hydroxypentyl)-(5-sulfanylpentyl)azanium has a molecular weight of 696.08 g/mol, XLogP of 8.38, 23 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]heptyl]-(5-hydroxypentyl)-(5-sulfanylpentyl)azanium is sourced from PubChem (CID 155036747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).