27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene

C27H20NO+ — CID 58049927

IUPAC27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene
SMILESCC1(C)c2cc3ccccc3c3c2-c2c1c1c(ccc4ccccc41)c[n+]2CO3
InChIInChI=1S/C27H20NO/c1-27(2)21-13-17-8-4-6-10-20(17)26-23(21)25-24(27)22-18(14-28(25)15-29-26)12-11-16-7-3-5-9-19(16)22/h3-14H,15H2,1-2H3/q+1
InChIKeyBZFDOZYWKXRYNS-UHFFFAOYSA-N
MW374.46 g/mol
LogP6.09
Rot. Bonds

About 27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene

27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene (PubChem CID 58049927) has the molecular formula C27H20NO+ and a molecular weight of 374.46 g/mol. Its IUPAC name is 27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene.

Molecular Properties

Compound Name27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene
PubChem CID58049927
Molecular FormulaC27H20NO+
Molecular Weight374.46 g/mol
Exact Mass374.15
IUPAC Name27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene
SMILESCC1(C)c2cc3ccccc3c3c2-c2c1c1c(ccc4ccccc41)c[n+]2CO3
InChIInChI=1S/C27H20NO/c1-27(2)21-13-17-8-4-6-10-20(17)26-23(21)25-24(27)22-18(14-28(25)15-29-26)12-11-16-7-3-5-9-19(16)22/h3-14H,15H2,1-2H3/q+1
InChIKeyBZFDOZYWKXRYNS-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-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene?
The IUPAC name of 27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene (CID 58049927) is 27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene.
What is the SMILES notation for 27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene?
The canonical SMILES for 27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene is CC1(C)c2cc3ccccc3c3c2-c2c1c1c(ccc4ccccc41)c[n+]2CO3.
What is the InChIKey of 27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene?
The InChIKey is BZFDOZYWKXRYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20NO/c1-27(2)21-13-17-8-4-6-10-20(17)26-23(21)25-24(27)22-18(14-28(25)15-29-26)12-11-16-7-3-5-9-19(16)22/h3-14H,15H2,1-2H3/q+1.
What are the key properties of 27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene?
27,27-dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-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-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene is sourced from PubChem (CID 58049927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).