10-methoxy-7,7-dimethyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrol-7-ium iodide

C19H28INO — CID 90661549

IUPAC10-methoxy-7,7-dimethyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrol-7-ium iodide
SMILESCOc1ccc2c(c1)CC1C3(CCCCC23)CC[N+]1(C)C.[I-]
InChIInChI=1S/C19H28NO.HI/c1-20(2)11-10-19-9-5-4-6-17(19)16-8-7-15(21-3)12-14(16)13-18(19)20;/h7-8,12,17-18H,4-6,9-11,13H2,1-3H3;1H/q+1;/p-1
InChIKeyDHOPWCGLQBRYCJ-UHFFFAOYSA-M
MW413.34 g/mol
LogP0.75
Rot. Bonds1

About 10-methoxy-7,7-dimethyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrol-7-ium iodide

10-methoxy-7,7-dimethyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrol-7-ium iodide (PubChem CID 90661549) has the molecular formula C19H28INO and a molecular weight of 413.34 g/mol. Its IUPAC name is 10-methoxy-7,7-dimethyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrol-7-ium iodide.

Molecular Properties

Compound Name10-methoxy-7,7-dimethyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrol-7-ium iodide
PubChem CID90661549
Molecular FormulaC19H28INO
Molecular Weight413.34 g/mol
Exact Mass413.12
IUPAC Name10-methoxy-7,7-dimethyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrol-7-ium iodide
SMILESCOc1ccc2c(c1)CC1C3(CCCCC23)CC[N+]1(C)C.[I-]
InChIInChI=1S/C19H28NO.HI/c1-20(2)11-10-19-9-5-4-6-17(19)16-8-7-15(21-3)12-14(16)13-18(19)20;/h7-8,12,17-18H,4-6,9-11,13H2,1-3H3;1H/q+1;/p-1
InChIKeyDHOPWCGLQBRYCJ-UHFFFAOYSA-M
XLogP0.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-7,7-dimethyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrol-7-ium iodide?
The IUPAC name of 10-methoxy-7,7-dimethyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrol-7-ium iodide (CID 90661549) is 10-methoxy-7,7-dimethyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrol-7-ium iodide.
What is the SMILES notation for 10-methoxy-7,7-dimethyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrol-7-ium iodide?
The canonical SMILES for 10-methoxy-7,7-dimethyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrol-7-ium iodide is COc1ccc2c(c1)CC1C3(CCCCC23)CC[N+]1(C)C.[I-].
What is the InChIKey of 10-methoxy-7,7-dimethyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrol-7-ium iodide?
The InChIKey is DHOPWCGLQBRYCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H28NO.HI/c1-20(2)11-10-19-9-5-4-6-17(19)16-8-7-15(21-3)12-14(16)13-18(19)20;/h7-8,12,17-18H,4-6,9-11,13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 10-methoxy-7,7-dimethyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrol-7-ium iodide?
10-methoxy-7,7-dimethyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrol-7-ium iodide has a molecular weight of 413.34 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-7,7-dimethyl-2,3,4,5,6,7a,8,12b-octahydro-1H-phenanthro[9,8a-b]pyrrol-7-ium iodide is sourced from PubChem (CID 90661549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).