carbon dioxide;ethane;methanol;3-methylpiperidine;6-(sulfanylamino)isoquinoline-1-carbonitrile

C28H54N4O3S — CID 166456421

IUPACcarbon dioxide;ethane;methanol;3-methylpiperidine;6-(sulfanylamino)isoquinoline-1-carbonitrile
SMILESCC.CC.CC.CC.CC.CC1CCCNC1.CO.N#Cc1nccc2cc(NS)ccc12.O=C=O
InChIInChI=1S/C10H7N3S.C6H13N.5C2H6.CO2.CH4O/c11-6-10-9-2-1-8(13-14)5-7(9)3-4-12-10;1-6-3-2-4-7-5-6;5*1-2;2-1-3;1-2/h1-5,13-14H;6-7H,2-5H2,1H3;5*1-2H3;;2H,1H3
InChIKeyJZAMYZKLDGLMJY-UHFFFAOYSA-N
MW526.83 g/mol
LogP7.53
Rot. Bonds1

About carbon dioxide;ethane;methanol;3-methylpiperidine;6-(sulfanylamino)isoquinoline-1-carbonitrile

carbon dioxide;ethane;methanol;3-methylpiperidine;6-(sulfanylamino)isoquinoline-1-carbonitrile (PubChem CID 166456421) has the molecular formula C28H54N4O3S and a molecular weight of 526.83 g/mol. Its IUPAC name is carbon dioxide;ethane;methanol;3-methylpiperidine;6-(sulfanylamino)isoquinoline-1-carbonitrile.

Molecular Properties

Compound Namecarbon dioxide;ethane;methanol;3-methylpiperidine;6-(sulfanylamino)isoquinoline-1-carbonitrile
PubChem CID166456421
Molecular FormulaC28H54N4O3S
Molecular Weight526.83 g/mol
Exact Mass526.39
IUPAC Namecarbon dioxide;ethane;methanol;3-methylpiperidine;6-(sulfanylamino)isoquinoline-1-carbonitrile
SMILESCC.CC.CC.CC.CC.CC1CCCNC1.CO.N#Cc1nccc2cc(NS)ccc12.O=C=O
InChIInChI=1S/C10H7N3S.C6H13N.5C2H6.CO2.CH4O/c11-6-10-9-2-1-8(13-14)5-7(9)3-4-12-10;1-6-3-2-4-7-5-6;5*1-2;2-1-3;1-2/h1-5,13-14H;6-7H,2-5H2,1H3;5*1-2H3;;2H,1H3
InChIKeyJZAMYZKLDGLMJY-UHFFFAOYSA-N
XLogP7.53
TPSA115.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.83
LogP ≤ 57.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethane;methanol;3-methylpiperidine;6-(sulfanylamino)isoquinoline-1-carbonitrile?
The IUPAC name of carbon dioxide;ethane;methanol;3-methylpiperidine;6-(sulfanylamino)isoquinoline-1-carbonitrile (CID 166456421) is carbon dioxide;ethane;methanol;3-methylpiperidine;6-(sulfanylamino)isoquinoline-1-carbonitrile.
What is the SMILES notation for carbon dioxide;ethane;methanol;3-methylpiperidine;6-(sulfanylamino)isoquinoline-1-carbonitrile?
The canonical SMILES for carbon dioxide;ethane;methanol;3-methylpiperidine;6-(sulfanylamino)isoquinoline-1-carbonitrile is CC.CC.CC.CC.CC.CC1CCCNC1.CO.N#Cc1nccc2cc(NS)ccc12.O=C=O.
What is the InChIKey of carbon dioxide;ethane;methanol;3-methylpiperidine;6-(sulfanylamino)isoquinoline-1-carbonitrile?
The InChIKey is JZAMYZKLDGLMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3S.C6H13N.5C2H6.CO2.CH4O/c11-6-10-9-2-1-8(13-14)5-7(9)3-4-12-10;1-6-3-2-4-7-5-6;5*1-2;2-1-3;1-2/h1-5,13-14H;6-7H,2-5H2,1H3;5*1-2H3;;2H,1H3.
What are the key properties of carbon dioxide;ethane;methanol;3-methylpiperidine;6-(sulfanylamino)isoquinoline-1-carbonitrile?
carbon dioxide;ethane;methanol;3-methylpiperidine;6-(sulfanylamino)isoquinoline-1-carbonitrile has a molecular weight of 526.83 g/mol, XLogP of 7.53, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;ethane;methanol;3-methylpiperidine;6-(sulfanylamino)isoquinoline-1-carbonitrile is sourced from PubChem (CID 166456421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).