3,21-dimethyl-12,14-diaza-21-azoniahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene

C22H16N3+ — CID 170236587

IUPAC3,21-dimethyl-12,14-diaza-21-azoniahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene
SMILESCc1c2ccccc2cc2c1c1c3c(ccc4ncn2c43)cc[n+]1C
InChIInChI=1S/C22H16N3/c1-13-16-6-4-3-5-15(16)11-18-19(13)22-20-14(9-10-24(22)2)7-8-17-21(20)25(18)12-23-17/h3-12H,1-2H3/q+1
InChIKeyVILCTMRMQNBXBI-UHFFFAOYSA-N
MW322.39 g/mol
LogP4.52
Rot. Bonds

About 3,21-dimethyl-12,14-diaza-21-azoniahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene

3,21-dimethyl-12,14-diaza-21-azoniahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene (PubChem CID 170236587) has the molecular formula C22H16N3+ and a molecular weight of 322.39 g/mol. Its IUPAC name is 3,21-dimethyl-12,14-diaza-21-azoniahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene.

Molecular Properties

Compound Name3,21-dimethyl-12,14-diaza-21-azoniahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene
PubChem CID170236587
Molecular FormulaC22H16N3+
Molecular Weight322.39 g/mol
Exact Mass322.13
IUPAC Name3,21-dimethyl-12,14-diaza-21-azoniahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene
SMILESCc1c2ccccc2cc2c1c1c3c(ccc4ncn2c43)cc[n+]1C
InChIInChI=1S/C22H16N3/c1-13-16-6-4-3-5-15(16)11-18-19(13)22-20-14(9-10-24(22)2)7-8-17-21(20)25(18)12-23-17/h3-12H,1-2H3/q+1
InChIKeyVILCTMRMQNBXBI-UHFFFAOYSA-N
XLogP4.52
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,21-dimethyl-12,14-diaza-21-azoniahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene with MolForge

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Related Compounds

3-fluoro-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170232057
14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene-5-carbonitrile
CID 170232059
9,14,17-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170231754
20-(2,2-dimethylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene-3-carbonitrile
CID 169015510
12,14,21-triazahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene
CID 170236585
3,4,6,17-tetramethyl-9-phenyl-8,10-diaza-17-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene
CID 170236535
14,17-dimethyl-6-propan-2-yl-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170234759
20-(2,2-dimethylpropyl)-14,17-dimethyl-3-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 170234129
4-tert-butyl-14,17-dimethyl-24-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170233931
24-(2,2-dimethylpropyl)-4,14,17-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170233863
14,17,24-trimethyl-6-phenyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170232949
15,18,23-trimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2,4,6,8(26),9,11,13,15,17,19,21(27),22,24-tridecaene
CID 166029721

Frequently Asked Questions

What is the IUPAC name of 3,21-dimethyl-12,14-diaza-21-azoniahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene?
The IUPAC name of 3,21-dimethyl-12,14-diaza-21-azoniahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene (CID 170236587) is 3,21-dimethyl-12,14-diaza-21-azoniahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene.
What is the SMILES notation for 3,21-dimethyl-12,14-diaza-21-azoniahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene?
The canonical SMILES for 3,21-dimethyl-12,14-diaza-21-azoniahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene is Cc1c2ccccc2cc2c1c1c3c(ccc4ncn2c43)cc[n+]1C.
What is the InChIKey of 3,21-dimethyl-12,14-diaza-21-azoniahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene?
The InChIKey is VILCTMRMQNBXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N3/c1-13-16-6-4-3-5-15(16)11-18-19(13)22-20-14(9-10-24(22)2)7-8-17-21(20)25(18)12-23-17/h3-12H,1-2H3/q+1.
What are the key properties of 3,21-dimethyl-12,14-diaza-21-azoniahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene?
3,21-dimethyl-12,14-diaza-21-azoniahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene has a molecular weight of 322.39 g/mol, XLogP of 4.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,21-dimethyl-12,14-diaza-21-azoniahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene is sourced from PubChem (CID 170236587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).