ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydro-1H-azepine

C27H55N — CID 157299904

IUPACethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydro-1H-azepine
SMILESCC.CC(C)C.CC(C)C1=C(C(C)C)NC(C(C)C)=C(C(C)C)C(C(C)C)C1
InChIInChI=1S/C21H39N.C4H10.C2H6/c1-12(2)17-11-18(13(3)4)20(15(7)8)22-21(16(9)10)19(17)14(5)6;1-4(2)3;1-2/h12-17,22H,11H2,1-10H3;4H,1-3H3;1-2H3
InChIKeyBBTVJBKGJSALKI-UHFFFAOYSA-N
MW393.74 g/mol
LogP9.07
Rot. Bonds5

About ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydro-1H-azepine

ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydro-1H-azepine (PubChem CID 157299904) has the molecular formula C27H55N and a molecular weight of 393.74 g/mol. Its IUPAC name is ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydro-1H-azepine.

Molecular Properties

Compound Nameethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydro-1H-azepine
PubChem CID157299904
Molecular FormulaC27H55N
Molecular Weight393.74 g/mol
Exact Mass393.43
IUPAC Nameethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydro-1H-azepine
SMILESCC.CC(C)C.CC(C)C1=C(C(C)C)NC(C(C)C)=C(C(C)C)C(C(C)C)C1
InChIInChI=1S/C21H39N.C4H10.C2H6/c1-12(2)17-11-18(13(3)4)20(15(7)8)22-21(16(9)10)19(17)14(5)6;1-4(2)3;1-2/h12-17,22H,11H2,1-10H3;4H,1-3H3;1-2H3
InChIKeyBBTVJBKGJSALKI-UHFFFAOYSA-N
XLogP9.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.74
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydro-1H-azepine?
The IUPAC name of ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydro-1H-azepine (CID 157299904) is ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydro-1H-azepine.
What is the SMILES notation for ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydro-1H-azepine?
The canonical SMILES for ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydro-1H-azepine is CC.CC(C)C.CC(C)C1=C(C(C)C)NC(C(C)C)=C(C(C)C)C(C(C)C)C1.
What is the InChIKey of ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydro-1H-azepine?
The InChIKey is BBTVJBKGJSALKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N.C4H10.C2H6/c1-12(2)17-11-18(13(3)4)20(15(7)8)22-21(16(9)10)19(17)14(5)6;1-4(2)3;1-2/h12-17,22H,11H2,1-10H3;4H,1-3H3;1-2H3.
What are the key properties of ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydro-1H-azepine?
ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydro-1H-azepine has a molecular weight of 393.74 g/mol, XLogP of 9.07, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydro-1H-azepine is sourced from PubChem (CID 157299904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).