3-ethyl-11-methyl-2-[(1Z)-3-methylpenta-1,3-dienyl]-4,5,6,7,8,10,11,12-octahydro-1-benzazecine

C22H33N — CID 90738048

IUPAC3-ethyl-11-methyl-2-[(1Z)-3-methylpenta-1,3-dienyl]-4,5,6,7,8,10,11,12-octahydro-1-benzazecine
SMILESCC=C(C)/C=C\C1=C(CC)CCCCCC2=CCC(C)C/C2=N\1
InChIInChI=1S/C22H33N/c1-5-17(3)13-15-21-19(6-2)10-8-7-9-11-20-14-12-18(4)16-22(20)23-21/h5,13-15,18H,6-12,16H2,1-4H3/b15-13+,17-5?,21-19?,23-22+
InChIKeyWENUAMBSKBLGJD-REZOTPNDSA-N
MW311.51 g/mol
LogP6.93
Rot. Bonds3

About 3-ethyl-11-methyl-2-[(1Z)-3-methylpenta-1,3-dienyl]-4,5,6,7,8,10,11,12-octahydro-1-benzazecine

3-ethyl-11-methyl-2-[(1Z)-3-methylpenta-1,3-dienyl]-4,5,6,7,8,10,11,12-octahydro-1-benzazecine (PubChem CID 90738048) has the molecular formula C22H33N and a molecular weight of 311.51 g/mol. Its IUPAC name is 3-ethyl-11-methyl-2-[(1Z)-3-methylpenta-1,3-dienyl]-4,5,6,7,8,10,11,12-octahydro-1-benzazecine.

Molecular Properties

Compound Name3-ethyl-11-methyl-2-[(1Z)-3-methylpenta-1,3-dienyl]-4,5,6,7,8,10,11,12-octahydro-1-benzazecine
PubChem CID90738048
Molecular FormulaC22H33N
Molecular Weight311.51 g/mol
Exact Mass311.26
IUPAC Name3-ethyl-11-methyl-2-[(1Z)-3-methylpenta-1,3-dienyl]-4,5,6,7,8,10,11,12-octahydro-1-benzazecine
SMILESCC=C(C)/C=C\C1=C(CC)CCCCCC2=CCC(C)C/C2=N\1
InChIInChI=1S/C22H33N/c1-5-17(3)13-15-21-19(6-2)10-8-7-9-11-20-14-12-18(4)16-22(20)23-21/h5,13-15,18H,6-12,16H2,1-4H3/b15-13+,17-5?,21-19?,23-22+
InChIKeyWENUAMBSKBLGJD-REZOTPNDSA-N
XLogP6.93
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-11-methyl-2-[(1Z)-3-methylpenta-1,3-dienyl]-4,5,6,7,8,10,11,12-octahydro-1-benzazecine?
The IUPAC name of 3-ethyl-11-methyl-2-[(1Z)-3-methylpenta-1,3-dienyl]-4,5,6,7,8,10,11,12-octahydro-1-benzazecine (CID 90738048) is 3-ethyl-11-methyl-2-[(1Z)-3-methylpenta-1,3-dienyl]-4,5,6,7,8,10,11,12-octahydro-1-benzazecine.
What is the SMILES notation for 3-ethyl-11-methyl-2-[(1Z)-3-methylpenta-1,3-dienyl]-4,5,6,7,8,10,11,12-octahydro-1-benzazecine?
The canonical SMILES for 3-ethyl-11-methyl-2-[(1Z)-3-methylpenta-1,3-dienyl]-4,5,6,7,8,10,11,12-octahydro-1-benzazecine is CC=C(C)/C=C\C1=C(CC)CCCCCC2=CCC(C)C/C2=N\1.
What is the InChIKey of 3-ethyl-11-methyl-2-[(1Z)-3-methylpenta-1,3-dienyl]-4,5,6,7,8,10,11,12-octahydro-1-benzazecine?
The InChIKey is WENUAMBSKBLGJD-REZOTPNDSA-N. The full InChI is InChI=1S/C22H33N/c1-5-17(3)13-15-21-19(6-2)10-8-7-9-11-20-14-12-18(4)16-22(20)23-21/h5,13-15,18H,6-12,16H2,1-4H3/b15-13+,17-5?,21-19?,23-22+.
What are the key properties of 3-ethyl-11-methyl-2-[(1Z)-3-methylpenta-1,3-dienyl]-4,5,6,7,8,10,11,12-octahydro-1-benzazecine?
3-ethyl-11-methyl-2-[(1Z)-3-methylpenta-1,3-dienyl]-4,5,6,7,8,10,11,12-octahydro-1-benzazecine has a molecular weight of 311.51 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-11-methyl-2-[(1Z)-3-methylpenta-1,3-dienyl]-4,5,6,7,8,10,11,12-octahydro-1-benzazecine is sourced from PubChem (CID 90738048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).