ethane;bis(1-methylazepane);1-methyl-2-methylideneazepane

C28H63N3 — CID 161186269

IUPACethane;bis(1-methylazepane);1-methyl-2-methylideneazepane
SMILESC=C1CCCCCN1C.CC.CC.CC.CN1CCCCCC1.CN1CCCCCC1
InChIInChI=1S/C8H15N.2C7H15N.3C2H6/c1-8-6-4-3-5-7-9(8)2;2*1-8-6-4-2-3-5-7-8;3*1-2/h1,3-7H2,2H3;2*2-7H2,1H3;3*1-2H3
InChIKeyUTCSMJCQUKCBAD-UHFFFAOYSA-N
MW441.83 g/mol
LogP8.07
Rot. Bonds

About ethane;bis(1-methylazepane);1-methyl-2-methylideneazepane

ethane;bis(1-methylazepane);1-methyl-2-methylideneazepane (PubChem CID 161186269) has the molecular formula C28H63N3 and a molecular weight of 441.83 g/mol. Its IUPAC name is ethane;bis(1-methylazepane);1-methyl-2-methylideneazepane.

Molecular Properties

Compound Nameethane;bis(1-methylazepane);1-methyl-2-methylideneazepane
PubChem CID161186269
Molecular FormulaC28H63N3
Molecular Weight441.83 g/mol
Exact Mass441.50
IUPAC Nameethane;bis(1-methylazepane);1-methyl-2-methylideneazepane
SMILESC=C1CCCCCN1C.CC.CC.CC.CN1CCCCCC1.CN1CCCCCC1
InChIInChI=1S/C8H15N.2C7H15N.3C2H6/c1-8-6-4-3-5-7-9(8)2;2*1-8-6-4-2-3-5-7-8;3*1-2/h1,3-7H2,2H3;2*2-7H2,1H3;3*1-2H3
InChIKeyUTCSMJCQUKCBAD-UHFFFAOYSA-N
XLogP8.07
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.83
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;bis(1-methylpiperidine);1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one
CID 160509410
ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;1-methyl-7-methylidene-5,6-dihydro-2H-azepine;1-methylpyrrolidine;1-methylpyrrolidin-2-one;1-methyl-2,3,4,7-tetrahydroazepine;1-methyl-2,3,6,7-tetrahydroazepine
CID 159270502
ethane;1-methylazonane
CID 145157770
cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);bis(1-methylpyrrolidine)
CID 161378363
1-methylpiperidine;1-methylpyrrolidin-2-one
CID 18416662
ethane;1-methyl-2-methylideneazetidine
CID 166532028
ethane;methane;1-methylpyrrolidine;1-methylpyrrolidin-2-one
CID 161083681
1,4-dimethylpiperazine;ethane;1-methylpiperidine
CID 170707096
bis(1,4-dimethylpiperazine);ethane;tris(1-methylpiperidine)
CID 157233170
1,4-dimethyl-1,4-diazecane;ethane
CID 143609892
1-methylpiperidine
CID 160757527
ethane;bis(1-methylpyrrolidine)
CID 153385238

Frequently Asked Questions

What is the IUPAC name of ethane;bis(1-methylazepane);1-methyl-2-methylideneazepane?
The IUPAC name of ethane;bis(1-methylazepane);1-methyl-2-methylideneazepane (CID 161186269) is ethane;bis(1-methylazepane);1-methyl-2-methylideneazepane.
What is the SMILES notation for ethane;bis(1-methylazepane);1-methyl-2-methylideneazepane?
The canonical SMILES for ethane;bis(1-methylazepane);1-methyl-2-methylideneazepane is C=C1CCCCCN1C.CC.CC.CC.CN1CCCCCC1.CN1CCCCCC1.
What is the InChIKey of ethane;bis(1-methylazepane);1-methyl-2-methylideneazepane?
The InChIKey is UTCSMJCQUKCBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N.2C7H15N.3C2H6/c1-8-6-4-3-5-7-9(8)2;2*1-8-6-4-2-3-5-7-8;3*1-2/h1,3-7H2,2H3;2*2-7H2,1H3;3*1-2H3.
What are the key properties of ethane;bis(1-methylazepane);1-methyl-2-methylideneazepane?
ethane;bis(1-methylazepane);1-methyl-2-methylideneazepane has a molecular weight of 441.83 g/mol, XLogP of 8.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(1-methylazepane);1-methyl-2-methylideneazepane is sourced from PubChem (CID 161186269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).