5-cyclopentyl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene

C20H20NO+ — CID 22968675

IUPAC5-cyclopentyl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
SMILESCc1ccc2ccc3ccc(C4CCCC4)c4c3c2[n+]1CO4
InChIInChI=1S/C20H20NO/c1-13-6-7-16-9-8-15-10-11-17(14-4-2-3-5-14)20-18(15)19(16)21(13)12-22-20/h6-11,14H,2-5,12H2,1H3/q+1
InChIKeyATEUUNGHRAYYDS-UHFFFAOYSA-N
MW290.39 g/mol
LogP4.60
Rot. Bonds1

About 5-cyclopentyl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene

5-cyclopentyl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene (PubChem CID 22968675) has the molecular formula C20H20NO+ and a molecular weight of 290.39 g/mol. Its IUPAC name is 5-cyclopentyl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene.

Molecular Properties

Compound Name5-cyclopentyl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
PubChem CID22968675
Molecular FormulaC20H20NO+
Molecular Weight290.39 g/mol
Exact Mass290.15
IUPAC Name5-cyclopentyl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
SMILESCc1ccc2ccc3ccc(C4CCCC4)c4c3c2[n+]1CO4
InChIInChI=1S/C20H20NO/c1-13-6-7-16-9-8-15-10-11-17(14-4-2-3-5-14)20-18(15)19(16)21(13)12-22-20/h6-11,14H,2-5,12H2,1H3/q+1
InChIKeyATEUUNGHRAYYDS-UHFFFAOYSA-N
XLogP4.60
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
The IUPAC name of 5-cyclopentyl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene (CID 22968675) is 5-cyclopentyl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene.
What is the SMILES notation for 5-cyclopentyl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
The canonical SMILES for 5-cyclopentyl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene is Cc1ccc2ccc3ccc(C4CCCC4)c4c3c2[n+]1CO4.
What is the InChIKey of 5-cyclopentyl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
The InChIKey is ATEUUNGHRAYYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20NO/c1-13-6-7-16-9-8-15-10-11-17(14-4-2-3-5-14)20-18(15)19(16)21(13)12-22-20/h6-11,14H,2-5,12H2,1H3/q+1.
What are the key properties of 5-cyclopentyl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
5-cyclopentyl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene has a molecular weight of 290.39 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene is sourced from PubChem (CID 22968675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).