27,27-dimethyl-11-oxa-9-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene

C27H20NO+ — CID 58049934

IUPAC27,27-dimethyl-11-oxa-9-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene
SMILESCC1(C)c2cc3ccc4ccccc4c3c3c2-c2c1c1ccccc1c[n+]2CO3
InChIInChI=1S/C27H20NO/c1-27(2)21-13-17-12-11-16-7-3-5-9-19(16)22(17)26-23(21)25-24(27)20-10-6-4-8-18(20)14-28(25)15-29-26/h3-14H,15H2,1-2H3/q+1
InChIKeyNXFJGXGSOWFPKZ-UHFFFAOYSA-N
MW374.46 g/mol
LogP6.09
Rot. Bonds

About 27,27-dimethyl-11-oxa-9-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene

27,27-dimethyl-11-oxa-9-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene (PubChem CID 58049934) has the molecular formula C27H20NO+ and a molecular weight of 374.46 g/mol. Its IUPAC name is 27,27-dimethyl-11-oxa-9-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene.

Molecular Properties

Compound Name27,27-dimethyl-11-oxa-9-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene
PubChem CID58049934
Molecular FormulaC27H20NO+
Molecular Weight374.46 g/mol
Exact Mass374.15
IUPAC Name27,27-dimethyl-11-oxa-9-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene
SMILESCC1(C)c2cc3ccc4ccccc4c3c3c2-c2c1c1ccccc1c[n+]2CO3
InChIInChI=1S/C27H20NO/c1-27(2)21-13-17-12-11-16-7-3-5-9-19(16)22(17)26-23(21)25-24(27)20-10-6-4-8-18(20)14-28(25)15-29-26/h3-14H,15H2,1-2H3/q+1
InChIKeyNXFJGXGSOWFPKZ-UHFFFAOYSA-N
XLogP6.09
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.46
LogP ≤ 56.09
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'}

Analyze 27,27-dimethyl-11-oxa-9-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27,27-dimethyl-11-oxa-9-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene?
The IUPAC name of 27,27-dimethyl-11-oxa-9-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene (CID 58049934) is 27,27-dimethyl-11-oxa-9-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene.
What is the SMILES notation for 27,27-dimethyl-11-oxa-9-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene?
The canonical SMILES for 27,27-dimethyl-11-oxa-9-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene is CC1(C)c2cc3ccc4ccccc4c3c3c2-c2c1c1ccccc1c[n+]2CO3.
What is the InChIKey of 27,27-dimethyl-11-oxa-9-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene?
The InChIKey is NXFJGXGSOWFPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20NO/c1-27(2)21-13-17-12-11-16-7-3-5-9-19(16)22(17)26-23(21)25-24(27)20-10-6-4-8-18(20)14-28(25)15-29-26/h3-14H,15H2,1-2H3/q+1.
What are the key properties of 27,27-dimethyl-11-oxa-9-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene?
27,27-dimethyl-11-oxa-9-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene has a molecular weight of 374.46 g/mol, XLogP of 6.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 27,27-dimethyl-11-oxa-9-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene is sourced from PubChem (CID 58049934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).