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

C33H28N3+ — CID 169015510

IUPAC20-(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
SMILESCc1c2cc(CC(C)(C)C)ccc2cc2c1c1c3c(ccc4c5cccc(C#N)c5n2c43)cc[n+]1C
InChIInChI=1S/C33H28N3/c1-19-26-15-20(17-33(2,3)4)9-10-22(26)16-27-28(19)32-29-21(13-14-35(32)5)11-12-25-24-8-6-7-23(18-34)30(24)36(27)31(25)29/h6-16H,17H2,1-5H3/q+1
InChIKeyCDBRLKSKQJACQM-UHFFFAOYSA-N
MW466.61 g/mol
LogP7.74
Rot. Bonds1

About 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

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 (PubChem CID 169015510) has the molecular formula C33H28N3+ and a molecular weight of 466.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name20-(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
PubChem CID169015510
Molecular FormulaC33H28N3+
Molecular Weight466.61 g/mol
Exact Mass466.23
IUPAC Name20-(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
SMILESCc1c2cc(CC(C)(C)C)ccc2cc2c1c1c3c(ccc4c5cccc(C#N)c5n2c43)cc[n+]1C
InChIInChI=1S/C33H28N3/c1-19-26-15-20(17-33(2,3)4)9-10-22(26)16-27-28(19)32-29-21(13-14-35(32)5)11-12-25-24-8-6-7-23(18-34)30(24)36(27)31(25)29/h6-16H,17H2,1-5H3/q+1
InChIKeyCDBRLKSKQJACQM-UHFFFAOYSA-N
XLogP7.74
TPSA32.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 57.74
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 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 with MolForge

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Related Compounds

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
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
20-(2,2-dimethylpropyl)-4-fluoro-14,17,24-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(25),17,19,21,23-tridecaene
CID 170233773
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
20-(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-4-phenyl-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 170233821
20-(2,2-dimethylpropyl)-1,14-diazaheptacyclo[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 170234172
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
19-(2,2-dimethylpropyl)-3,4,11,14-tetramethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 170684985
20-(2,2-dimethylpropyl)-14,17-dimethyl-5-(trifluoromethyl)-1,12-diaza-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 169015401
22-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene
CID 166030344
19-(2,2-dimethylpropyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 170685076
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2cc(CC(C)(C)C)ccc2cc2c1c1c3c(ccc4c5cccc(C#N)c5n2c43)cc[n+]1C.
What is the InChIKey of 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?
The InChIKey is CDBRLKSKQJACQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N3/c1-19-26-15-20(17-33(2,3)4)9-10-22(26)16-27-28(19)32-29-21(13-14-35(32)5)11-12-25-24-8-6-7-23(18-34)30(24)36(27)31(25)29/h6-16H,17H2,1-5H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 466.61 g/mol, XLogP of 7.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169015510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).