2,2,4,4,7,7-hexamethyl-5,6-bis[(Z)-prop-1-enyl]-1,3-dihydroazepine

C18H31N — CID 162443430

IUPAC2,2,4,4,7,7-hexamethyl-5,6-bis[(Z)-prop-1-enyl]-1,3-dihydroazepine
SMILESC/C=C\C1=C(/C=C\C)C(C)(C)NC(C)(C)CC1(C)C
InChIInChI=1S/C18H31N/c1-9-11-14-15(12-10-2)18(7,8)19-17(5,6)13-16(14,3)4/h9-12,19H,13H2,1-8H3/b11-9-,12-10-
InChIKeyHRGOIRWENBKPPZ-HWAYABPNSA-N
MW261.45 g/mol
LogP5.01
Rot. Bonds2

About 2,2,4,4,7,7-hexamethyl-5,6-bis[(Z)-prop-1-enyl]-1,3-dihydroazepine

2,2,4,4,7,7-hexamethyl-5,6-bis[(Z)-prop-1-enyl]-1,3-dihydroazepine (PubChem CID 162443430) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 2,2,4,4,7,7-hexamethyl-5,6-bis[(Z)-prop-1-enyl]-1,3-dihydroazepine.

Molecular Properties

Compound Name2,2,4,4,7,7-hexamethyl-5,6-bis[(Z)-prop-1-enyl]-1,3-dihydroazepine
PubChem CID162443430
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name2,2,4,4,7,7-hexamethyl-5,6-bis[(Z)-prop-1-enyl]-1,3-dihydroazepine
SMILESC/C=C\C1=C(/C=C\C)C(C)(C)NC(C)(C)CC1(C)C
InChIInChI=1S/C18H31N/c1-9-11-14-15(12-10-2)18(7,8)19-17(5,6)13-16(14,3)4/h9-12,19H,13H2,1-8H3/b11-9-,12-10-
InChIKeyHRGOIRWENBKPPZ-HWAYABPNSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,7,7-hexamethyl-5,6-bis[(Z)-prop-1-enyl]-1,3-dihydroazepine?
The IUPAC name of 2,2,4,4,7,7-hexamethyl-5,6-bis[(Z)-prop-1-enyl]-1,3-dihydroazepine (CID 162443430) is 2,2,4,4,7,7-hexamethyl-5,6-bis[(Z)-prop-1-enyl]-1,3-dihydroazepine.
What is the SMILES notation for 2,2,4,4,7,7-hexamethyl-5,6-bis[(Z)-prop-1-enyl]-1,3-dihydroazepine?
The canonical SMILES for 2,2,4,4,7,7-hexamethyl-5,6-bis[(Z)-prop-1-enyl]-1,3-dihydroazepine is C/C=C\C1=C(/C=C\C)C(C)(C)NC(C)(C)CC1(C)C.
What is the InChIKey of 2,2,4,4,7,7-hexamethyl-5,6-bis[(Z)-prop-1-enyl]-1,3-dihydroazepine?
The InChIKey is HRGOIRWENBKPPZ-HWAYABPNSA-N. The full InChI is InChI=1S/C18H31N/c1-9-11-14-15(12-10-2)18(7,8)19-17(5,6)13-16(14,3)4/h9-12,19H,13H2,1-8H3/b11-9-,12-10-.
What are the key properties of 2,2,4,4,7,7-hexamethyl-5,6-bis[(Z)-prop-1-enyl]-1,3-dihydroazepine?
2,2,4,4,7,7-hexamethyl-5,6-bis[(Z)-prop-1-enyl]-1,3-dihydroazepine has a molecular weight of 261.45 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,7,7-hexamethyl-5,6-bis[(Z)-prop-1-enyl]-1,3-dihydroazepine is sourced from PubChem (CID 162443430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).