bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.03,12.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene

C77H58N3O3+3 — CID 158405824

IUPACbis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.03,12.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene
SMILESCC1(C)c2cc3cc4ccccc4cc3c3c2-c2c1cc1ccccc1[n+]2CO3.CC1(C)c2cc3cc4ccccc4cc3c3c2-c2c1cc1ccccc1[n+]2CO3.CC1(C)c2cc3cc4ccccc4cc3c3c2-c2c1ccc[n+]2CO3
InChIInChI=1S/2C27H20NO.C23H18NO/c2*1-27(2)21-14-19-11-16-7-3-4-8-17(16)12-20(19)26-24(21)25-22(27)13-18-9-5-6-10-23(18)28(25)15-29-26;1-23(2)18-8-5-9-24-13-25-22-17-11-15-7-4-3-6-14(15)10-16(17)12-19(23)20(22)21(18)24/h2*3-14H,15H2,1-2H3;3-12H,13H2,1-2H3/q3*+1
InChIKeyIGCDUTLOWFBNNF-UHFFFAOYSA-N
MW1073.33 g/mol
LogP17.12
Rot. Bonds

About bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.03,12.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene

bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.03,12.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene (PubChem CID 158405824) has the molecular formula C77H58N3O3+3 and a molecular weight of 1073.33 g/mol. Its IUPAC name is bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.03,12.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene.

Molecular Properties

Compound Namebis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.03,12.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene
PubChem CID158405824
Molecular FormulaC77H58N3O3+3
Molecular Weight1073.33 g/mol
Exact Mass1072.45
IUPAC Namebis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.03,12.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene
SMILESCC1(C)c2cc3cc4ccccc4cc3c3c2-c2c1cc1ccccc1[n+]2CO3.CC1(C)c2cc3cc4ccccc4cc3c3c2-c2c1cc1ccccc1[n+]2CO3.CC1(C)c2cc3cc4ccccc4cc3c3c2-c2c1ccc[n+]2CO3
InChIInChI=1S/2C27H20NO.C23H18NO/c2*1-27(2)21-14-19-11-16-7-3-4-8-17(16)12-20(19)26-24(21)25-22(27)13-18-9-5-6-10-23(18)28(25)15-29-26;1-23(2)18-8-5-9-24-13-25-22-17-11-15-7-4-3-6-14(15)10-16(17)12-19(23)20(22)21(18)24/h2*3-14H,15H2,1-2H3;3-12H,13H2,1-2H3/q3*+1
InChIKeyIGCDUTLOWFBNNF-UHFFFAOYSA-N
XLogP17.12
TPSA39.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.33
LogP ≤ 517.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.03,12.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.03,12.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene?
The IUPAC name of bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.03,12.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene (CID 158405824) is bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.03,12.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene.
What is the SMILES notation for bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.03,12.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene?
The canonical SMILES for bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.03,12.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene is CC1(C)c2cc3cc4ccccc4cc3c3c2-c2c1cc1ccccc1[n+]2CO3.CC1(C)c2cc3cc4ccccc4cc3c3c2-c2c1cc1ccccc1[n+]2CO3.CC1(C)c2cc3cc4ccccc4cc3c3c2-c2c1ccc[n+]2CO3.
What is the InChIKey of bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.03,12.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene?
The InChIKey is IGCDUTLOWFBNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H20NO.C23H18NO/c2*1-27(2)21-14-19-11-16-7-3-4-8-17(16)12-20(19)26-24(21)25-22(27)13-18-9-5-6-10-23(18)28(25)15-29-26;1-23(2)18-8-5-9-24-13-25-22-17-11-15-7-4-3-6-14(15)10-16(17)12-19(23)20(22)21(18)24/h2*3-14H,15H2,1-2H3;3-12H,13H2,1-2H3/q3*+1.
What are the key properties of bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.03,12.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene?
bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.03,12.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene has a molecular weight of 1073.33 g/mol, XLogP of 17.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(27,27-dimethyl-14-oxa-16-azoniaheptacyclo[22.2.1.03,12.05,10.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene);23,23-dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene is sourced from PubChem (CID 158405824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).