(3Z,5Z)-1-methyl-2,7-dimethylidene-11-prop-1-en-2-yl-11,11a-dihydro-1-benzazonine

C18H21N — CID 129190239

IUPAC(3Z,5Z)-1-methyl-2,7-dimethylidene-11-prop-1-en-2-yl-11,11a-dihydro-1-benzazonine
SMILESC=C1/C=C\C=C/C(=C)N(C)C2C1=CC=CC2C(=C)C
InChIInChI=1S/C18H21N/c1-13(2)16-11-8-12-17-14(3)9-6-7-10-15(4)19(5)18(16)17/h6-12,16,18H,1,3-4H2,2,5H3/b9-6-,10-7-
InChIKeyFTNBWRAMXGVFPX-LFPVQMOXSA-N
MW251.37 g/mol
LogP4.17
Rot. Bonds1

About (3Z,5Z)-1-methyl-2,7-dimethylidene-11-prop-1-en-2-yl-11,11a-dihydro-1-benzazonine

(3Z,5Z)-1-methyl-2,7-dimethylidene-11-prop-1-en-2-yl-11,11a-dihydro-1-benzazonine (PubChem CID 129190239) has the molecular formula C18H21N and a molecular weight of 251.37 g/mol. Its IUPAC name is (3Z,5Z)-1-methyl-2,7-dimethylidene-11-prop-1-en-2-yl-11,11a-dihydro-1-benzazonine.

Molecular Properties

Compound Name(3Z,5Z)-1-methyl-2,7-dimethylidene-11-prop-1-en-2-yl-11,11a-dihydro-1-benzazonine
PubChem CID129190239
Molecular FormulaC18H21N
Molecular Weight251.37 g/mol
Exact Mass251.17
IUPAC Name(3Z,5Z)-1-methyl-2,7-dimethylidene-11-prop-1-en-2-yl-11,11a-dihydro-1-benzazonine
SMILESC=C1/C=C\C=C/C(=C)N(C)C2C1=CC=CC2C(=C)C
InChIInChI=1S/C18H21N/c1-13(2)16-11-8-12-17-14(3)9-6-7-10-15(4)19(5)18(16)17/h6-12,16,18H,1,3-4H2,2,5H3/b9-6-,10-7-
InChIKeyFTNBWRAMXGVFPX-LFPVQMOXSA-N
XLogP4.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-1-methyl-2,7-dimethylidene-11-prop-1-en-2-yl-11,11a-dihydro-1-benzazonine?
The IUPAC name of (3Z,5Z)-1-methyl-2,7-dimethylidene-11-prop-1-en-2-yl-11,11a-dihydro-1-benzazonine (CID 129190239) is (3Z,5Z)-1-methyl-2,7-dimethylidene-11-prop-1-en-2-yl-11,11a-dihydro-1-benzazonine.
What is the SMILES notation for (3Z,5Z)-1-methyl-2,7-dimethylidene-11-prop-1-en-2-yl-11,11a-dihydro-1-benzazonine?
The canonical SMILES for (3Z,5Z)-1-methyl-2,7-dimethylidene-11-prop-1-en-2-yl-11,11a-dihydro-1-benzazonine is C=C1/C=C\C=C/C(=C)N(C)C2C1=CC=CC2C(=C)C.
What is the InChIKey of (3Z,5Z)-1-methyl-2,7-dimethylidene-11-prop-1-en-2-yl-11,11a-dihydro-1-benzazonine?
The InChIKey is FTNBWRAMXGVFPX-LFPVQMOXSA-N. The full InChI is InChI=1S/C18H21N/c1-13(2)16-11-8-12-17-14(3)9-6-7-10-15(4)19(5)18(16)17/h6-12,16,18H,1,3-4H2,2,5H3/b9-6-,10-7-.
What are the key properties of (3Z,5Z)-1-methyl-2,7-dimethylidene-11-prop-1-en-2-yl-11,11a-dihydro-1-benzazonine?
(3Z,5Z)-1-methyl-2,7-dimethylidene-11-prop-1-en-2-yl-11,11a-dihydro-1-benzazonine has a molecular weight of 251.37 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-1-methyl-2,7-dimethylidene-11-prop-1-en-2-yl-11,11a-dihydro-1-benzazonine is sourced from PubChem (CID 129190239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).