3,25,25-trimethyl-2,15-diaza-4-azoniaheptacyclo[14.11.0.02,14.04,13.05,10.018,26.019,24]heptacosa-1(16),4(13),5,7,9,11,14,17,19,21,23,26-dodecaene

C27H22N3+ — CID 158470098

IUPAC3,25,25-trimethyl-2,15-diaza-4-azoniaheptacyclo[14.11.0.02,14.04,13.05,10.018,26.019,24]heptacosa-1(16),4(13),5,7,9,11,14,17,19,21,23,26-dodecaene
SMILESCC1n2c(nc3cc4c(cc32)C(C)(C)c2ccccc2-4)-c2ccc3ccccc3[n+]21
InChIInChI=1S/C27H22N3/c1-16-29-23-11-7-4-8-17(23)12-13-24(29)26-28-22-14-19-18-9-5-6-10-20(18)27(2,3)21(19)15-25(22)30(16)26/h4-16H,1-3H3/q+1
InChIKeyREZBPYTUQYYLKK-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.83
Rot. Bonds

About 3,25,25-trimethyl-2,15-diaza-4-azoniaheptacyclo[14.11.0.02,14.04,13.05,10.018,26.019,24]heptacosa-1(16),4(13),5,7,9,11,14,17,19,21,23,26-dodecaene

3,25,25-trimethyl-2,15-diaza-4-azoniaheptacyclo[14.11.0.02,14.04,13.05,10.018,26.019,24]heptacosa-1(16),4(13),5,7,9,11,14,17,19,21,23,26-dodecaene (PubChem CID 158470098) has the molecular formula C27H22N3+ and a molecular weight of 388.49 g/mol. Its IUPAC name is 3,25,25-trimethyl-2,15-diaza-4-azoniaheptacyclo[14.11.0.02,14.04,13.05,10.018,26.019,24]heptacosa-1(16),4(13),5,7,9,11,14,17,19,21,23,26-dodecaene.

Molecular Properties

Compound Name3,25,25-trimethyl-2,15-diaza-4-azoniaheptacyclo[14.11.0.02,14.04,13.05,10.018,26.019,24]heptacosa-1(16),4(13),5,7,9,11,14,17,19,21,23,26-dodecaene
PubChem CID158470098
Molecular FormulaC27H22N3+
Molecular Weight388.49 g/mol
Exact Mass388.18
IUPAC Name3,25,25-trimethyl-2,15-diaza-4-azoniaheptacyclo[14.11.0.02,14.04,13.05,10.018,26.019,24]heptacosa-1(16),4(13),5,7,9,11,14,17,19,21,23,26-dodecaene
SMILESCC1n2c(nc3cc4c(cc32)C(C)(C)c2ccccc2-4)-c2ccc3ccccc3[n+]21
InChIInChI=1S/C27H22N3/c1-16-29-23-11-7-4-8-17(23)12-13-24(29)26-28-22-14-19-18-9-5-6-10-20(18)27(2,3)21(19)15-25(22)30(16)26/h4-16H,1-3H3/q+1
InChIKeyREZBPYTUQYYLKK-UHFFFAOYSA-N
XLogP5.83
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,25,25-trimethyl-2,15-diaza-4-azoniaheptacyclo[14.11.0.02,14.04,13.05,10.018,26.019,24]heptacosa-1(16),4(13),5,7,9,11,14,17,19,21,23,26-dodecaene with MolForge

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Related Compounds

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CID 156870680
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Frequently Asked Questions

What is the IUPAC name of 3,25,25-trimethyl-2,15-diaza-4-azoniaheptacyclo[14.11.0.02,14.04,13.05,10.018,26.019,24]heptacosa-1(16),4(13),5,7,9,11,14,17,19,21,23,26-dodecaene?
The IUPAC name of 3,25,25-trimethyl-2,15-diaza-4-azoniaheptacyclo[14.11.0.02,14.04,13.05,10.018,26.019,24]heptacosa-1(16),4(13),5,7,9,11,14,17,19,21,23,26-dodecaene (CID 158470098) is 3,25,25-trimethyl-2,15-diaza-4-azoniaheptacyclo[14.11.0.02,14.04,13.05,10.018,26.019,24]heptacosa-1(16),4(13),5,7,9,11,14,17,19,21,23,26-dodecaene.
What is the SMILES notation for 3,25,25-trimethyl-2,15-diaza-4-azoniaheptacyclo[14.11.0.02,14.04,13.05,10.018,26.019,24]heptacosa-1(16),4(13),5,7,9,11,14,17,19,21,23,26-dodecaene?
The canonical SMILES for 3,25,25-trimethyl-2,15-diaza-4-azoniaheptacyclo[14.11.0.02,14.04,13.05,10.018,26.019,24]heptacosa-1(16),4(13),5,7,9,11,14,17,19,21,23,26-dodecaene is CC1n2c(nc3cc4c(cc32)C(C)(C)c2ccccc2-4)-c2ccc3ccccc3[n+]21.
What is the InChIKey of 3,25,25-trimethyl-2,15-diaza-4-azoniaheptacyclo[14.11.0.02,14.04,13.05,10.018,26.019,24]heptacosa-1(16),4(13),5,7,9,11,14,17,19,21,23,26-dodecaene?
The InChIKey is REZBPYTUQYYLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N3/c1-16-29-23-11-7-4-8-17(23)12-13-24(29)26-28-22-14-19-18-9-5-6-10-20(18)27(2,3)21(19)15-25(22)30(16)26/h4-16H,1-3H3/q+1.
What are the key properties of 3,25,25-trimethyl-2,15-diaza-4-azoniaheptacyclo[14.11.0.02,14.04,13.05,10.018,26.019,24]heptacosa-1(16),4(13),5,7,9,11,14,17,19,21,23,26-dodecaene?
3,25,25-trimethyl-2,15-diaza-4-azoniaheptacyclo[14.11.0.02,14.04,13.05,10.018,26.019,24]heptacosa-1(16),4(13),5,7,9,11,14,17,19,21,23,26-dodecaene has a molecular weight of 388.49 g/mol, XLogP of 5.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,25,25-trimethyl-2,15-diaza-4-azoniaheptacyclo[14.11.0.02,14.04,13.05,10.018,26.019,24]heptacosa-1(16),4(13),5,7,9,11,14,17,19,21,23,26-dodecaene is sourced from PubChem (CID 158470098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).