3-aminopropane-1-thiolate;3-(3-aminopropyldisulfanyl)propan-1-amine;aniline;hexakis(2,3-dimethylbut-2-ene);ethane;tris(1-methylpyridin-1-ium);3-pyridin-1-ium-1-ylpropane-1-thiolate;1-[3-(3-pyridin-1-ium-1-ylpropyldisulfanyl)propyl]pyridin-1-ium;tris(1,2,3,4-tetrahydronaphthalene);bis(yttrium)

C189H372N12S6Y2+4 — CID 162221295

IUPAC3-aminopropane-1-thiolate;3-(3-aminopropyldisulfanyl)propan-1-amine;aniline;hexakis(2,3-dimethylbut-2-ene);ethane;tris(1-methylpyridin-1-ium);3-pyridin-1-ium-1-ylpropane-1-thiolate;1-[3-(3-pyridin-1-ium-1-ylpropyldisulfanyl)propyl]pyridin-1-ium;tris(1,2,3,4-tetrahydronaphthalene);bis(yttrium)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)=C(C)C.CC(C)=C(C)C.CC(C)=C(C)C.CC(C)=C(C)C.CC(C)=C(C)C.CC(C)=C(C)C.C[n+]1ccccc1.C[n+]1ccccc1.C[n+]1ccccc1.NCCCSSCCCN.NCCC[S-].Nc1ccccc1.Nc1ccccc1.Nc1ccccc1.[S-]CCC[n+]1ccccc1.[Y].[Y].c1cc[n+](CCCSSCCC[n+]2ccccc2)cc1.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2
InChIInChI=1S/C16H22N2S2.3C10H12.C8H11NS.C6H16N2S2.3C6H8N.3C6H7N.6C6H12.C3H9NS.27C2H6.2Y/c1-3-9-17(10-4-1)13-7-15-19-20-16-8-14-18-11-5-2-6-12-18;3*1-2-6-10-8-4-3-7-9(10)5-1;10-8-4-7-9-5-2-1-3-6-9;7-3-1-5-9-10-6-2-4-8;3*1-7-5-3-2-4-6-7;3*7-6-4-2-1-3-5-6;6*1-5(2)6(3)4;4-2-1-3-5;27*1-2;;/h1-6,9-12H,7-8,13-16H2;3*1-2,5-6H,3-4,7-8H2;1-3,5-6H,4,7-8H2;1-8H2;3*2-6H,1H3;3*1-5H,7H2;6*1-4H3;5H,1-4H2;27*1-2H3;;/q+2;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-1
InChIKeyQGCGDOXJKXLRGC-UHFFFAOYSA-M
MW3183.35 g/mol
LogP59.90
Rot. Bonds21

About 3-aminopropane-1-thiolate;3-(3-aminopropyldisulfanyl)propan-1-amine;aniline;hexakis(2,3-dimethylbut-2-ene);ethane;tris(1-methylpyridin-1-ium);3-pyridin-1-ium-1-ylpropane-1-thiolate;1-[3-(3-pyridin-1-ium-1-ylpropyldisulfanyl)propyl]pyridin-1-ium;tris(1,2,3,4-tetrahydronaphthalene);bis(yttrium)

3-aminopropane-1-thiolate;3-(3-aminopropyldisulfanyl)propan-1-amine;aniline;hexakis(2,3-dimethylbut-2-ene);ethane;tris(1-methylpyridin-1-ium);3-pyridin-1-ium-1-ylpropane-1-thiolate;1-[3-(3-pyridin-1-ium-1-ylpropyldisulfanyl)propyl]pyridin-1-ium;tris(1,2,3,4-tetrahydronaphthalene);bis(yttrium) (PubChem CID 162221295) has the molecular formula C189H372N12S6Y2+4 and a molecular weight of 3183.35 g/mol. Its IUPAC name is 3-aminopropane-1-thiolate;3-(3-aminopropyldisulfanyl)propan-1-amine;aniline;hexakis(2,3-dimethylbut-2-ene);ethane;tris(1-methylpyridin-1-ium);3-pyridin-1-ium-1-ylpropane-1-thiolate;1-[3-(3-pyridin-1-ium-1-ylpropyldisulfanyl)propyl]pyridin-1-ium;tris(1,2,3,4-tetrahydronaphthalene);bis(yttrium).

Molecular Properties

Compound Name3-aminopropane-1-thiolate;3-(3-aminopropyldisulfanyl)propan-1-amine;aniline;hexakis(2,3-dimethylbut-2-ene);ethane;tris(1-methylpyridin-1-ium);3-pyridin-1-ium-1-ylpropane-1-thiolate;1-[3-(3-pyridin-1-ium-1-ylpropyldisulfanyl)propyl]pyridin-1-ium;tris(1,2,3,4-tetrahydronaphthalene);bis(yttrium)
PubChem CID162221295
Molecular FormulaC189H372N12S6Y2+4
Molecular Weight3183.35 g/mol
Exact Mass3180.59
IUPAC Name3-aminopropane-1-thiolate;3-(3-aminopropyldisulfanyl)propan-1-amine;aniline;hexakis(2,3-dimethylbut-2-ene);ethane;tris(1-methylpyridin-1-ium);3-pyridin-1-ium-1-ylpropane-1-thiolate;1-[3-(3-pyridin-1-ium-1-ylpropyldisulfanyl)propyl]pyridin-1-ium;tris(1,2,3,4-tetrahydronaphthalene);bis(yttrium)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)=C(C)C.CC(C)=C(C)C.CC(C)=C(C)C.CC(C)=C(C)C.CC(C)=C(C)C.CC(C)=C(C)C.C[n+]1ccccc1.C[n+]1ccccc1.C[n+]1ccccc1.NCCCSSCCCN.NCCC[S-].Nc1ccccc1.Nc1ccccc1.Nc1ccccc1.[S-]CCC[n+]1ccccc1.[Y].[Y].c1cc[n+](CCCSSCCC[n+]2ccccc2)cc1.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2
InChIInChI=1S/C16H22N2S2.3C10H12.C8H11NS.C6H16N2S2.3C6H8N.3C6H7N.6C6H12.C3H9NS.27C2H6.2Y/c1-3-9-17(10-4-1)13-7-15-19-20-16-8-14-18-11-5-2-6-12-18;3*1-2-6-10-8-4-3-7-9(10)5-1;10-8-4-7-9-5-2-1-3-6-9;7-3-1-5-9-10-6-2-4-8;3*1-7-5-3-2-4-6-7;3*7-6-4-2-1-3-5-6;6*1-5(2)6(3)4;4-2-1-3-5;27*1-2;;/h1-6,9-12H,7-8,13-16H2;3*1-2,5-6H,3-4,7-8H2;1-3,5-6H,4,7-8H2;1-8H2;3*2-6H,1H3;3*1-5H,7H2;6*1-4H3;5H,1-4H2;27*1-2H3;;/q+2;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-1
InChIKeyQGCGDOXJKXLRGC-UHFFFAOYSA-M
XLogP59.90
TPSA179.40 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms209
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003183.35
LogP ≤ 559.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-aminopropane-1-thiolate;3-(3-aminopropyldisulfanyl)propan-1-amine;aniline;hexakis(2,3-dimethylbut-2-ene);ethane;tris(1-methylpyridin-1-ium);3-pyridin-1-ium-1-ylpropane-1-thiolate;1-[3-(3-pyridin-1-ium-1-ylpropyldisulfanyl)propyl]pyridin-1-ium;tris(1,2,3,4-tetrahydronaphthalene);bis(yttrium) with MolForge

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Launch Full Analysis

Related Compounds

carbanide;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium;propane;rhodium;1,2,3,4-tetrahydronaphthalene
CID 158712360
aniline;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium
CID 123908407
5-pyridin-1-ium-1-ylpentan-1-amine
CID 23422842
ethane;6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 143018675
2,3-dihydro-1H-indene;propan-1-amine
CID 18516594
ethane;bis(1,2,3,4-tetrahydronaphthalene);tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 161259233
3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide
CID 162340463
aniline;carbanide;ethane;yttrium
CID 160556611
1,2,3,4-tetrahydronaphthalene
CID 174531863
(E)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)hex-4-en-1-amine
CID 82288633
4-amino-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one
CID 82341441
1,2,3,4-tetrahydronaphthalene;triazine
CID 22467693

Frequently Asked Questions

What is the IUPAC name of 3-aminopropane-1-thiolate;3-(3-aminopropyldisulfanyl)propan-1-amine;aniline;hexakis(2,3-dimethylbut-2-ene);ethane;tris(1-methylpyridin-1-ium);3-pyridin-1-ium-1-ylpropane-1-thiolate;1-[3-(3-pyridin-1-ium-1-ylpropyldisulfanyl)propyl]pyridin-1-ium;tris(1,2,3,4-tetrahydronaphthalene);bis(yttrium)?
The IUPAC name of 3-aminopropane-1-thiolate;3-(3-aminopropyldisulfanyl)propan-1-amine;aniline;hexakis(2,3-dimethylbut-2-ene);ethane;tris(1-methylpyridin-1-ium);3-pyridin-1-ium-1-ylpropane-1-thiolate;1-[3-(3-pyridin-1-ium-1-ylpropyldisulfanyl)propyl]pyridin-1-ium;tris(1,2,3,4-tetrahydronaphthalene);bis(yttrium) (CID 162221295) is 3-aminopropane-1-thiolate;3-(3-aminopropyldisulfanyl)propan-1-amine;aniline;hexakis(2,3-dimethylbut-2-ene);ethane;tris(1-methylpyridin-1-ium);3-pyridin-1-ium-1-ylpropane-1-thiolate;1-[3-(3-pyridin-1-ium-1-ylpropyldisulfanyl)propyl]pyridin-1-ium;tris(1,2,3,4-tetrahydronaphthalene);bis(yttrium).
What is the SMILES notation for 3-aminopropane-1-thiolate;3-(3-aminopropyldisulfanyl)propan-1-amine;aniline;hexakis(2,3-dimethylbut-2-ene);ethane;tris(1-methylpyridin-1-ium);3-pyridin-1-ium-1-ylpropane-1-thiolate;1-[3-(3-pyridin-1-ium-1-ylpropyldisulfanyl)propyl]pyridin-1-ium;tris(1,2,3,4-tetrahydronaphthalene);bis(yttrium)?
The canonical SMILES for 3-aminopropane-1-thiolate;3-(3-aminopropyldisulfanyl)propan-1-amine;aniline;hexakis(2,3-dimethylbut-2-ene);ethane;tris(1-methylpyridin-1-ium);3-pyridin-1-ium-1-ylpropane-1-thiolate;1-[3-(3-pyridin-1-ium-1-ylpropyldisulfanyl)propyl]pyridin-1-ium;tris(1,2,3,4-tetrahydronaphthalene);bis(yttrium) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)=C(C)C.CC(C)=C(C)C.CC(C)=C(C)C.CC(C)=C(C)C.CC(C)=C(C)C.CC(C)=C(C)C.C[n+]1ccccc1.C[n+]1ccccc1.C[n+]1ccccc1.NCCCSSCCCN.NCCC[S-].Nc1ccccc1.Nc1ccccc1.Nc1ccccc1.[S-]CCC[n+]1ccccc1.[Y].[Y].c1cc[n+](CCCSSCCC[n+]2ccccc2)cc1.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.
What is the InChIKey of 3-aminopropane-1-thiolate;3-(3-aminopropyldisulfanyl)propan-1-amine;aniline;hexakis(2,3-dimethylbut-2-ene);ethane;tris(1-methylpyridin-1-ium);3-pyridin-1-ium-1-ylpropane-1-thiolate;1-[3-(3-pyridin-1-ium-1-ylpropyldisulfanyl)propyl]pyridin-1-ium;tris(1,2,3,4-tetrahydronaphthalene);bis(yttrium)?
The InChIKey is QGCGDOXJKXLRGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22N2S2.3C10H12.C8H11NS.C6H16N2S2.3C6H8N.3C6H7N.6C6H12.C3H9NS.27C2H6.2Y/c1-3-9-17(10-4-1)13-7-15-19-20-16-8-14-18-11-5-2-6-12-18;3*1-2-6-10-8-4-3-7-9(10)5-1;10-8-4-7-9-5-2-1-3-6-9;7-3-1-5-9-10-6-2-4-8;3*1-7-5-3-2-4-6-7;3*7-6-4-2-1-3-5-6;6*1-5(2)6(3)4;4-2-1-3-5;27*1-2;;/h1-6,9-12H,7-8,13-16H2;3*1-2,5-6H,3-4,7-8H2;1-3,5-6H,4,7-8H2;1-8H2;3*2-6H,1H3;3*1-5H,7H2;6*1-4H3;5H,1-4H2;27*1-2H3;;/q+2;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-1.
What are the key properties of 3-aminopropane-1-thiolate;3-(3-aminopropyldisulfanyl)propan-1-amine;aniline;hexakis(2,3-dimethylbut-2-ene);ethane;tris(1-methylpyridin-1-ium);3-pyridin-1-ium-1-ylpropane-1-thiolate;1-[3-(3-pyridin-1-ium-1-ylpropyldisulfanyl)propyl]pyridin-1-ium;tris(1,2,3,4-tetrahydronaphthalene);bis(yttrium)?
3-aminopropane-1-thiolate;3-(3-aminopropyldisulfanyl)propan-1-amine;aniline;hexakis(2,3-dimethylbut-2-ene);ethane;tris(1-methylpyridin-1-ium);3-pyridin-1-ium-1-ylpropane-1-thiolate;1-[3-(3-pyridin-1-ium-1-ylpropyldisulfanyl)propyl]pyridin-1-ium;tris(1,2,3,4-tetrahydronaphthalene);bis(yttrium) has a molecular weight of 3183.35 g/mol, XLogP of 59.90, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropane-1-thiolate;3-(3-aminopropyldisulfanyl)propan-1-amine;aniline;hexakis(2,3-dimethylbut-2-ene);ethane;tris(1-methylpyridin-1-ium);3-pyridin-1-ium-1-ylpropane-1-thiolate;1-[3-(3-pyridin-1-ium-1-ylpropyldisulfanyl)propyl]pyridin-1-ium;tris(1,2,3,4-tetrahydronaphthalene);bis(yttrium) is sourced from PubChem (CID 162221295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).