ethane;N-methylazepan-2-amine;4-propan-2-yloxane;3-propan-2-ylthiane

C27H60N2OS — CID 144550811

IUPACethane;N-methylazepan-2-amine;4-propan-2-yloxane;3-propan-2-ylthiane
SMILESCC.CC.CC(C)C1CCCSC1.CC(C)C1CCOCC1.CNC1CCCCCN1
InChIInChI=1S/C8H16O.C8H16S.C7H16N2.2C2H6/c1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-8-7-5-3-2-4-6-9-7;2*1-2/h2*7-8H,3-6H2,1-2H3;7-9H,2-6H2,1H3;2*1-2H3
InChIKeyNJZUQIDVHGZNOF-UHFFFAOYSA-N
MW460.86 g/mol
LogP7.60
Rot. Bonds3

About ethane;N-methylazepan-2-amine;4-propan-2-yloxane;3-propan-2-ylthiane

ethane;N-methylazepan-2-amine;4-propan-2-yloxane;3-propan-2-ylthiane (PubChem CID 144550811) has the molecular formula C27H60N2OS and a molecular weight of 460.86 g/mol. Its IUPAC name is ethane;N-methylazepan-2-amine;4-propan-2-yloxane;3-propan-2-ylthiane.

Molecular Properties

Compound Nameethane;N-methylazepan-2-amine;4-propan-2-yloxane;3-propan-2-ylthiane
PubChem CID144550811
Molecular FormulaC27H60N2OS
Molecular Weight460.86 g/mol
Exact Mass460.44
IUPAC Nameethane;N-methylazepan-2-amine;4-propan-2-yloxane;3-propan-2-ylthiane
SMILESCC.CC.CC(C)C1CCCSC1.CC(C)C1CCOCC1.CNC1CCCCCN1
InChIInChI=1S/C8H16O.C8H16S.C7H16N2.2C2H6/c1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-8-7-5-3-2-4-6-9-7;2*1-2/h2*7-8H,3-6H2,1-2H3;7-9H,2-6H2,1H3;2*1-2H3
InChIKeyNJZUQIDVHGZNOF-UHFFFAOYSA-N
XLogP7.60
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.86
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methylazepan-2-amine;4-propan-2-yloxane;3-propan-2-ylthiane?
The IUPAC name of ethane;N-methylazepan-2-amine;4-propan-2-yloxane;3-propan-2-ylthiane (CID 144550811) is ethane;N-methylazepan-2-amine;4-propan-2-yloxane;3-propan-2-ylthiane.
What is the SMILES notation for ethane;N-methylazepan-2-amine;4-propan-2-yloxane;3-propan-2-ylthiane?
The canonical SMILES for ethane;N-methylazepan-2-amine;4-propan-2-yloxane;3-propan-2-ylthiane is CC.CC.CC(C)C1CCCSC1.CC(C)C1CCOCC1.CNC1CCCCCN1.
What is the InChIKey of ethane;N-methylazepan-2-amine;4-propan-2-yloxane;3-propan-2-ylthiane?
The InChIKey is NJZUQIDVHGZNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.C8H16S.C7H16N2.2C2H6/c1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-8-7-5-3-2-4-6-9-7;2*1-2/h2*7-8H,3-6H2,1-2H3;7-9H,2-6H2,1H3;2*1-2H3.
What are the key properties of ethane;N-methylazepan-2-amine;4-propan-2-yloxane;3-propan-2-ylthiane?
ethane;N-methylazepan-2-amine;4-propan-2-yloxane;3-propan-2-ylthiane has a molecular weight of 460.86 g/mol, XLogP of 7.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methylazepan-2-amine;4-propan-2-yloxane;3-propan-2-ylthiane is sourced from PubChem (CID 144550811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).