[5-amino-6-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-6-oxohexyl]-trimethylazanium;sulfane;chloride;hydrochloride

C20H39Cl2N3O2S — CID 159039880

IUPAC[5-amino-6-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-6-oxohexyl]-trimethylazanium;sulfane;chloride;hydrochloride
SMILESCc1cccc(C)c1OCC(C)NC(=O)C(N)CCCC[N+](C)(C)C.Cl.S.[Cl-]
InChIInChI=1S/C20H35N3O2.2ClH.H2S/c1-15-10-9-11-16(2)19(15)25-14-17(3)22-20(24)18(21)12-7-8-13-23(4,5)6;;;/h9-11,17-18H,7-8,12-14,21H2,1-6H3;2*1H;1H2
InChIKeyBKGOWIOOWQIBJL-UHFFFAOYSA-N
MW456.52 g/mol
LogP-0.07
Rot. Bonds10

About [5-amino-6-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-6-oxohexyl]-trimethylazanium;sulfane;chloride;hydrochloride

[5-amino-6-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-6-oxohexyl]-trimethylazanium;sulfane;chloride;hydrochloride (PubChem CID 159039880) has the molecular formula C20H39Cl2N3O2S and a molecular weight of 456.52 g/mol. Its IUPAC name is [5-amino-6-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-6-oxohexyl]-trimethylazanium;sulfane;chloride;hydrochloride.

Molecular Properties

Compound Name[5-amino-6-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-6-oxohexyl]-trimethylazanium;sulfane;chloride;hydrochloride
PubChem CID159039880
Molecular FormulaC20H39Cl2N3O2S
Molecular Weight456.52 g/mol
Exact Mass455.21
IUPAC Name[5-amino-6-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-6-oxohexyl]-trimethylazanium;sulfane;chloride;hydrochloride
SMILESCc1cccc(C)c1OCC(C)NC(=O)C(N)CCCC[N+](C)(C)C.Cl.S.[Cl-]
InChIInChI=1S/C20H35N3O2.2ClH.H2S/c1-15-10-9-11-16(2)19(15)25-14-17(3)22-20(24)18(21)12-7-8-13-23(4,5)6;;;/h9-11,17-18H,7-8,12-14,21H2,1-6H3;2*1H;1H2
InChIKeyBKGOWIOOWQIBJL-UHFFFAOYSA-N
XLogP-0.07
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-amino-6-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-6-oxohexyl]-trimethylazanium;sulfane;chloride;hydrochloride with MolForge

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Related Compounds

acetic acid;(2S)-2-amino-3-(carbamoylamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]propanamide;sulfane
CID 158254167
N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119745978
N-[1-(2,6-dimethylphenoxy)propan-2-yl]benzamide;hydrochloride
CID 164614215
N-[1-(2,6-dimethylphenoxy)propan-2-yl]benzamide
CID 139460648
2-amino-N-[1-(2,6-dimethylphenoxy)-3,3-dimethylbutan-2-yl]-3-methoxypropanamide
CID 120992421
2-(diaminomethylideneamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]acetamide
CID 57406196
2-(cyclopropylmethylamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]acetamide;hydrochloride
CID 119745985
1-(2-chloro-6-methylphenoxy)propan-2-ylcarbamic acid
CID 54136497
5-chloro-N-[1-(2,6-dimethylphenoxy)propan-2-yl]thiophene-2-carboxamide
CID 3668905
1-benzyl-3-[1-(2,6-dimethylphenoxy)propan-2-yl]urea
CID 3391401
3-amino-N-[1-(2,6-dimethylphenoxy)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 119745976
2-acetamido-5-aminopentanoic acid;1-(2,6-dimethylphenoxy)propan-2-amine
CID 67982229

Frequently Asked Questions

What is the IUPAC name of [5-amino-6-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-6-oxohexyl]-trimethylazanium;sulfane;chloride;hydrochloride?
The IUPAC name of [5-amino-6-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-6-oxohexyl]-trimethylazanium;sulfane;chloride;hydrochloride (CID 159039880) is [5-amino-6-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-6-oxohexyl]-trimethylazanium;sulfane;chloride;hydrochloride.
What is the SMILES notation for [5-amino-6-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-6-oxohexyl]-trimethylazanium;sulfane;chloride;hydrochloride?
The canonical SMILES for [5-amino-6-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-6-oxohexyl]-trimethylazanium;sulfane;chloride;hydrochloride is Cc1cccc(C)c1OCC(C)NC(=O)C(N)CCCC[N+](C)(C)C.Cl.S.[Cl-].
What is the InChIKey of [5-amino-6-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-6-oxohexyl]-trimethylazanium;sulfane;chloride;hydrochloride?
The InChIKey is BKGOWIOOWQIBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2.2ClH.H2S/c1-15-10-9-11-16(2)19(15)25-14-17(3)22-20(24)18(21)12-7-8-13-23(4,5)6;;;/h9-11,17-18H,7-8,12-14,21H2,1-6H3;2*1H;1H2.
What are the key properties of [5-amino-6-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-6-oxohexyl]-trimethylazanium;sulfane;chloride;hydrochloride?
[5-amino-6-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-6-oxohexyl]-trimethylazanium;sulfane;chloride;hydrochloride has a molecular weight of 456.52 g/mol, XLogP of -0.07, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-6-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-6-oxohexyl]-trimethylazanium;sulfane;chloride;hydrochloride is sourced from PubChem (CID 159039880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).