potassium;2-chloro-N-(2-chloroethyl)-N-methylethanamine;3-(isocyanomethyl)thiophene;4-isocyano-1-methyl-4-thiophen-3-ylpiperidine;methane;hydroxide;hydrochloride

C23H36Cl3KN4OS2 — CID 158910742

IUPACpotassium;2-chloro-N-(2-chloroethyl)-N-methylethanamine;3-(isocyanomethyl)thiophene;4-isocyano-1-methyl-4-thiophen-3-ylpiperidine;methane;hydroxide;hydrochloride
SMILESC.CN(CCCl)CCCl.Cl.[C-]#[N+]C1(c2ccsc2)CCN(C)CC1.[C-]#[N+]Cc1ccsc1.[K+].[OH-]
InChIInChI=1S/C11H14N2S.C6H5NS.C5H11Cl2N.CH4.ClH.K.H2O/c1-12-11(10-3-8-14-9-10)4-6-13(2)7-5-11;1-7-4-6-2-3-8-5-6;1-8(4-2-6)5-3-7;;;;/h3,8-9H,4-7H2,2H3;2-3,5H,4H2;2-5H2,1H3;1H4;1H;;1H2/q;;;;;+1;/p-1
InChIKeyGCISRKINDOKGHS-UHFFFAOYSA-M
MW594.16 g/mol
LogP4.04
Rot. Bonds6

About potassium;2-chloro-N-(2-chloroethyl)-N-methylethanamine;3-(isocyanomethyl)thiophene;4-isocyano-1-methyl-4-thiophen-3-ylpiperidine;methane;hydroxide;hydrochloride

potassium;2-chloro-N-(2-chloroethyl)-N-methylethanamine;3-(isocyanomethyl)thiophene;4-isocyano-1-methyl-4-thiophen-3-ylpiperidine;methane;hydroxide;hydrochloride (PubChem CID 158910742) has the molecular formula C23H36Cl3KN4OS2 and a molecular weight of 594.16 g/mol. Its IUPAC name is potassium;2-chloro-N-(2-chloroethyl)-N-methylethanamine;3-(isocyanomethyl)thiophene;4-isocyano-1-methyl-4-thiophen-3-ylpiperidine;methane;hydroxide;hydrochloride.

Molecular Properties

Compound Namepotassium;2-chloro-N-(2-chloroethyl)-N-methylethanamine;3-(isocyanomethyl)thiophene;4-isocyano-1-methyl-4-thiophen-3-ylpiperidine;methane;hydroxide;hydrochloride
PubChem CID158910742
Molecular FormulaC23H36Cl3KN4OS2
Molecular Weight594.16 g/mol
Exact Mass592.10
IUPAC Namepotassium;2-chloro-N-(2-chloroethyl)-N-methylethanamine;3-(isocyanomethyl)thiophene;4-isocyano-1-methyl-4-thiophen-3-ylpiperidine;methane;hydroxide;hydrochloride
SMILESC.CN(CCCl)CCCl.Cl.[C-]#[N+]C1(c2ccsc2)CCN(C)CC1.[C-]#[N+]Cc1ccsc1.[K+].[OH-]
InChIInChI=1S/C11H14N2S.C6H5NS.C5H11Cl2N.CH4.ClH.K.H2O/c1-12-11(10-3-8-14-9-10)4-6-13(2)7-5-11;1-7-4-6-2-3-8-5-6;1-8(4-2-6)5-3-7;;;;/h3,8-9H,4-7H2,2H3;2-3,5H,4H2;2-5H2,1H3;1H4;1H;;1H2/q;;;;;+1;/p-1
InChIKeyGCISRKINDOKGHS-UHFFFAOYSA-M
XLogP4.04
TPSA45.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.16
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze potassium;2-chloro-N-(2-chloroethyl)-N-methylethanamine;3-(isocyanomethyl)thiophene;4-isocyano-1-methyl-4-thiophen-3-ylpiperidine;methane;hydroxide;hydrochloride with MolForge

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Related Compounds

3-(isocyanomethyl)thiophene
CID 4536058
2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-methyl-4-(3-methylphenyl)piperidine-4-carbonitrile;2-(3-methylphenyl)acetonitrile;hydrochloride
CID 158216351
N-methyl-2-piperazin-1-yl-N-(thiophen-3-ylmethyl)ethanamine
CID 60850565
N-(2-methoxyethyl)-2-(8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl)-N-(thiophen-3-ylmethyl)acetamide
CID 72926513
N-(2-chloroethyl)-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 61435255
trans-(1S,2S)-2-[methyl(thiophen-3-ylmethyl)amino]cyclohexan-1-ol
CID 102731894
1-benzyl-4-isocyano-4-phenylpiperidine
CID 20812471
1-(1-methylpyrrolidin-2-yl)-N-(thiophen-3-ylmethyl)methanamine;hydrochloride
CID 115593273
N-methyl-1-(oxiran-2-yl)-N-(thiophen-3-ylmethyl)methanamine
CID 43528182
(1-methylpiperidin-4-yl) 1-thiophen-3-ylcyclopentane-1-carboxylate
CID 54351072
1-(dimethylamino)-3-thiophen-3-ylpropan-2-ol
CID 79087960
3-[2-[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]ethyl]thiophene
CID 66033638

Frequently Asked Questions

What is the IUPAC name of potassium;2-chloro-N-(2-chloroethyl)-N-methylethanamine;3-(isocyanomethyl)thiophene;4-isocyano-1-methyl-4-thiophen-3-ylpiperidine;methane;hydroxide;hydrochloride?
The IUPAC name of potassium;2-chloro-N-(2-chloroethyl)-N-methylethanamine;3-(isocyanomethyl)thiophene;4-isocyano-1-methyl-4-thiophen-3-ylpiperidine;methane;hydroxide;hydrochloride (CID 158910742) is potassium;2-chloro-N-(2-chloroethyl)-N-methylethanamine;3-(isocyanomethyl)thiophene;4-isocyano-1-methyl-4-thiophen-3-ylpiperidine;methane;hydroxide;hydrochloride.
What is the SMILES notation for potassium;2-chloro-N-(2-chloroethyl)-N-methylethanamine;3-(isocyanomethyl)thiophene;4-isocyano-1-methyl-4-thiophen-3-ylpiperidine;methane;hydroxide;hydrochloride?
The canonical SMILES for potassium;2-chloro-N-(2-chloroethyl)-N-methylethanamine;3-(isocyanomethyl)thiophene;4-isocyano-1-methyl-4-thiophen-3-ylpiperidine;methane;hydroxide;hydrochloride is C.CN(CCCl)CCCl.Cl.[C-]#[N+]C1(c2ccsc2)CCN(C)CC1.[C-]#[N+]Cc1ccsc1.[K+].[OH-].
What is the InChIKey of potassium;2-chloro-N-(2-chloroethyl)-N-methylethanamine;3-(isocyanomethyl)thiophene;4-isocyano-1-methyl-4-thiophen-3-ylpiperidine;methane;hydroxide;hydrochloride?
The InChIKey is GCISRKINDOKGHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14N2S.C6H5NS.C5H11Cl2N.CH4.ClH.K.H2O/c1-12-11(10-3-8-14-9-10)4-6-13(2)7-5-11;1-7-4-6-2-3-8-5-6;1-8(4-2-6)5-3-7;;;;/h3,8-9H,4-7H2,2H3;2-3,5H,4H2;2-5H2,1H3;1H4;1H;;1H2/q;;;;;+1;/p-1.
What are the key properties of potassium;2-chloro-N-(2-chloroethyl)-N-methylethanamine;3-(isocyanomethyl)thiophene;4-isocyano-1-methyl-4-thiophen-3-ylpiperidine;methane;hydroxide;hydrochloride?
potassium;2-chloro-N-(2-chloroethyl)-N-methylethanamine;3-(isocyanomethyl)thiophene;4-isocyano-1-methyl-4-thiophen-3-ylpiperidine;methane;hydroxide;hydrochloride has a molecular weight of 594.16 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-chloro-N-(2-chloroethyl)-N-methylethanamine;3-(isocyanomethyl)thiophene;4-isocyano-1-methyl-4-thiophen-3-ylpiperidine;methane;hydroxide;hydrochloride is sourced from PubChem (CID 158910742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).