9-(1-adamantyl)-14,17-dimethyl-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

C36H32N3+ — CID 170234567

IUPAC9-(1-adamantyl)-14,17-dimethyl-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
SMILESCc1c2ccccc2cc2c1c1c3c(cc(C45CC6CC(CC(C6)C4)C5)c4c5ccccc5n2c43)nc[n+]1C
InChIInChI=1S/C36H32N3/c1-20-25-8-4-3-7-24(25)14-30-31(20)34-33-28(37-19-38(34)2)15-27(32-26-9-5-6-10-29(26)39(30)35(32)33)36-16-21-11-22(17-36)13-23(12-21)18-36/h3-10,14-15,19,21-23H,11-13,16-18H2,1-2H3/q+1
InChIKeyLGHQCIQGRXIJEY-UHFFFAOYSA-N
MW506.67 g/mol
LogP8.14
Rot. Bonds1

About 9-(1-adamantyl)-14,17-dimethyl-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

9-(1-adamantyl)-14,17-dimethyl-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 (PubChem CID 170234567) has the molecular formula C36H32N3+ and a molecular weight of 506.67 g/mol. Its IUPAC name is 9-(1-adamantyl)-14,17-dimethyl-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.

Molecular Properties

Compound Name9-(1-adamantyl)-14,17-dimethyl-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
PubChem CID170234567
Molecular FormulaC36H32N3+
Molecular Weight506.67 g/mol
Exact Mass506.26
IUPAC Name9-(1-adamantyl)-14,17-dimethyl-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
SMILESCc1c2ccccc2cc2c1c1c3c(cc(C45CC6CC(CC(C6)C4)C5)c4c5ccccc5n2c43)nc[n+]1C
InChIInChI=1S/C36H32N3/c1-20-25-8-4-3-7-24(25)14-30-31(20)34-33-28(37-19-38(34)2)15-27(32-26-9-5-6-10-29(26)39(30)35(32)33)36-16-21-11-22(17-36)13-23(12-21)18-36/h3-10,14-15,19,21-23H,11-13,16-18H2,1-2H3/q+1
InChIKeyLGHQCIQGRXIJEY-UHFFFAOYSA-N
XLogP8.14
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 58.14
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 9-(1-adamantyl)-14,17-dimethyl-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 with MolForge

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Related Compounds

14-(1-adamantyl)-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene
CID 170230884
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
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
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
14,17,24-trimethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 169015488
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
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
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
19-(1-adamantyl)-10,11,14-trimethyl-6-phenyl-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
CID 166029446
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
19-(1-adamantyl)-5,10,11,14-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 166030253
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

Frequently Asked Questions

What is the IUPAC name of 9-(1-adamantyl)-14,17-dimethyl-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?
The IUPAC name of 9-(1-adamantyl)-14,17-dimethyl-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 170234567) is 9-(1-adamantyl)-14,17-dimethyl-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.
What is the SMILES notation for 9-(1-adamantyl)-14,17-dimethyl-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?
The canonical SMILES for 9-(1-adamantyl)-14,17-dimethyl-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 is Cc1c2ccccc2cc2c1c1c3c(cc(C45CC6CC(CC(C6)C4)C5)c4c5ccccc5n2c43)nc[n+]1C.
What is the InChIKey of 9-(1-adamantyl)-14,17-dimethyl-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?
The InChIKey is LGHQCIQGRXIJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N3/c1-20-25-8-4-3-7-24(25)14-30-31(20)34-33-28(37-19-38(34)2)15-27(32-26-9-5-6-10-29(26)39(30)35(32)33)36-16-21-11-22(17-36)13-23(12-21)18-36/h3-10,14-15,19,21-23H,11-13,16-18H2,1-2H3/q+1.
What are the key properties of 9-(1-adamantyl)-14,17-dimethyl-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?
9-(1-adamantyl)-14,17-dimethyl-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 has a molecular weight of 506.67 g/mol, XLogP of 8.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-adamantyl)-14,17-dimethyl-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 is sourced from PubChem (CID 170234567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).