ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;bis(1-methylpiperidine);1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one

C75H171N9O2 — CID 160509410

IUPACethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;bis(1-methylpiperidine);1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one
SMILESC=C1CCCCCN1C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CCCC1.CN1CCCC1=O.CN1CCCCC1.CN1CCCCC1.CN1CCCCC1=O.CN1CCCCCC1.CN1CCCCCC1.CN1CCCCCC1
InChIInChI=1S/C8H15N.3C7H15N.C6H11NO.2C6H13N.C5H9NO.C5H11N.9C2H6/c1-8-6-4-3-5-7-9(8)2;3*1-8-6-4-2-3-5-7-8;1-7-5-3-2-4-6(7)8;2*1-7-5-3-2-4-6-7;1-6-4-2-3-5(6)7;1-6-4-2-3-5-6;9*1-2/h1,3-7H2,2H3;3*2-7H2,1H3;2-5H2,1H3;2*2-6H2,1H3;2-4H2,1H3;2-5H2,1H3;9*1-2H3
InChIKeyQSVOSQZBNCBSCH-UHFFFAOYSA-N
MW1231.25 g/mol
LogP19.50
Rot. Bonds

About ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;bis(1-methylpiperidine);1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one

ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;bis(1-methylpiperidine);1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one (PubChem CID 160509410) has the molecular formula C75H171N9O2 and a molecular weight of 1231.25 g/mol. Its IUPAC name is ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;bis(1-methylpiperidine);1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one.

Molecular Properties

Compound Nameethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;bis(1-methylpiperidine);1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one
PubChem CID160509410
Molecular FormulaC75H171N9O2
Molecular Weight1231.25 g/mol
Exact Mass1230.36
IUPAC Nameethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;bis(1-methylpiperidine);1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one
SMILESC=C1CCCCCN1C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CCCC1.CN1CCCC1=O.CN1CCCCC1.CN1CCCCC1.CN1CCCCC1=O.CN1CCCCCC1.CN1CCCCCC1.CN1CCCCCC1
InChIInChI=1S/C8H15N.3C7H15N.C6H11NO.2C6H13N.C5H9NO.C5H11N.9C2H6/c1-8-6-4-3-5-7-9(8)2;3*1-8-6-4-2-3-5-7-8;1-7-5-3-2-4-6(7)8;2*1-7-5-3-2-4-6-7;1-6-4-2-3-5(6)7;1-6-4-2-3-5-6;9*1-2/h1,3-7H2,2H3;3*2-7H2,1H3;2-5H2,1H3;2*2-6H2,1H3;2-4H2,1H3;2-5H2,1H3;9*1-2H3
InChIKeyQSVOSQZBNCBSCH-UHFFFAOYSA-N
XLogP19.50
TPSA63.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001231.25
LogP ≤ 519.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;bis(1-methylpiperidine);1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;bis(1-methylpiperidine);1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one?
The IUPAC name of ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;bis(1-methylpiperidine);1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one (CID 160509410) is ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;bis(1-methylpiperidine);1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one.
What is the SMILES notation for ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;bis(1-methylpiperidine);1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one?
The canonical SMILES for ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;bis(1-methylpiperidine);1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one is C=C1CCCCCN1C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CCCC1.CN1CCCC1=O.CN1CCCCC1.CN1CCCCC1.CN1CCCCC1=O.CN1CCCCCC1.CN1CCCCCC1.CN1CCCCCC1.
What is the InChIKey of ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;bis(1-methylpiperidine);1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one?
The InChIKey is QSVOSQZBNCBSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N.3C7H15N.C6H11NO.2C6H13N.C5H9NO.C5H11N.9C2H6/c1-8-6-4-3-5-7-9(8)2;3*1-8-6-4-2-3-5-7-8;1-7-5-3-2-4-6(7)8;2*1-7-5-3-2-4-6-7;1-6-4-2-3-5(6)7;1-6-4-2-3-5-6;9*1-2/h1,3-7H2,2H3;3*2-7H2,1H3;2-5H2,1H3;2*2-6H2,1H3;2-4H2,1H3;2-5H2,1H3;9*1-2H3.
What are the key properties of ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;bis(1-methylpiperidine);1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one?
ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;bis(1-methylpiperidine);1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one has a molecular weight of 1231.25 g/mol, XLogP of 19.50, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;bis(1-methylpiperidine);1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one is sourced from PubChem (CID 160509410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).