12,15-dimethyl-4-oxa-1,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene

C24H16N3O+ — CID 166029853

IUPAC12,15-dimethyl-4-oxa-1,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene
SMILESCc1ccc2cc3ccoc3c3c2c1c1c2c(nc[n+]1C)c1ccccc1n32
InChIInChI=1S/C24H16N3O/c1-13-7-8-14-11-15-9-10-28-24(15)22-19(14)18(13)21-23-20(25-12-26(21)2)16-5-3-4-6-17(16)27(22)23/h3-12H,1-2H3/q+1
InChIKeyKLHXUXFLXYBVCN-UHFFFAOYSA-N
MW362.41 g/mol
LogP5.26
Rot. Bonds

About 12,15-dimethyl-4-oxa-1,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene

12,15-dimethyl-4-oxa-1,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene (PubChem CID 166029853) has the molecular formula C24H16N3O+ and a molecular weight of 362.41 g/mol. Its IUPAC name is 12,15-dimethyl-4-oxa-1,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene.

Molecular Properties

Compound Name12,15-dimethyl-4-oxa-1,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene
PubChem CID166029853
Molecular FormulaC24H16N3O+
Molecular Weight362.41 g/mol
Exact Mass362.13
IUPAC Name12,15-dimethyl-4-oxa-1,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene
SMILESCc1ccc2cc3ccoc3c3c2c1c1c2c(nc[n+]1C)c1ccccc1n32
InChIInChI=1S/C24H16N3O/c1-13-7-8-14-11-15-9-10-28-24(15)22-19(14)18(13)21-23-20(25-12-26(21)2)16-5-3-4-6-17(16)27(22)23/h3-12H,1-2H3/q+1
InChIKeyKLHXUXFLXYBVCN-UHFFFAOYSA-N
XLogP5.26
TPSA34.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.41
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 12,15-dimethyl-4-oxa-1,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene with MolForge

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Related Compounds

12,15-dimethyl-20-oxa-2,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(25),3,5,7,9(26),10,12,14,16,18,21,23-dodecaene
CID 170684796
12,15-dimethyl-4-oxa-1-aza-12-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene
CID 170685359
9,12-dimethyl-5-oxa-1-aza-9-azoniaheptacyclo[13.9.2.02,10.04,8.011,26.018,25.019,24]hexacosa-2,4(8),6,9,11,13,15(26),16,18(25),19,21,23-dodecaene
CID 170235968
6,9-dimethyl-1-aza-6-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaene
CID 170235742
4-isocyano-11,14,15-trimethyl-1,9-diaza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene
CID 170684884
9,11,14-trimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
CID 170684570
6,9-dimethyl-14-(trideuteriomethyl)-1,11-diaza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene
CID 169015462
trimethyl-(14,17,22,24-tetramethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-9-yl)silane
CID 169015559
(11,14-dimethyl-3-propan-2-yl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaen-19-yl)-trimethylsilane
CID 170684971
3-fluoro-11,14-dimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene
CID 170684261
22,24-dimethyl-9-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene
CID 170232828
11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-19-thiol
CID 170684585

Frequently Asked Questions

What is the IUPAC name of 12,15-dimethyl-4-oxa-1,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene?
The IUPAC name of 12,15-dimethyl-4-oxa-1,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene (CID 166029853) is 12,15-dimethyl-4-oxa-1,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene.
What is the SMILES notation for 12,15-dimethyl-4-oxa-1,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene?
The canonical SMILES for 12,15-dimethyl-4-oxa-1,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene is Cc1ccc2cc3ccoc3c3c2c1c1c2c(nc[n+]1C)c1ccccc1n32.
What is the InChIKey of 12,15-dimethyl-4-oxa-1,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene?
The InChIKey is KLHXUXFLXYBVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N3O/c1-13-7-8-14-11-15-9-10-28-24(15)22-19(14)18(13)21-23-20(25-12-26(21)2)16-5-3-4-6-17(16)27(22)23/h3-12H,1-2H3/q+1.
What are the key properties of 12,15-dimethyl-4-oxa-1,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene?
12,15-dimethyl-4-oxa-1,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene has a molecular weight of 362.41 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,15-dimethyl-4-oxa-1,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene is sourced from PubChem (CID 166029853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).