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

C33H31N2+ — CID 170233863

IUPAC24-(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
SMILESCc1ccc2c3ccc4cc[n+](C)c5c6c(C)c7ccccc7c(CC(C)(C)C)c6n(c2c1)c3c45
InChIInChI=1S/C33H31N2/c1-19-11-13-24-25-14-12-21-15-16-34(6)32-28-20(2)22-9-7-8-10-23(22)26(18-33(3,4)5)31(28)35(27(24)17-19)30(25)29(21)32/h7-17H,18H2,1-6H3/q+1
InChIKeyZOCPDWBBCILXPZ-UHFFFAOYSA-N
MW455.63 g/mol
LogP8.17
Rot. Bonds1

About 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

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 (PubChem CID 170233863) has the molecular formula C33H31N2+ and a molecular weight of 455.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name24-(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
PubChem CID170233863
Molecular FormulaC33H31N2+
Molecular Weight455.63 g/mol
Exact Mass455.25
IUPAC Name24-(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
SMILESCc1ccc2c3ccc4cc[n+](C)c5c6c(C)c7ccccc7c(CC(C)(C)C)c6n(c2c1)c3c45
InChIInChI=1S/C33H31N2/c1-19-11-13-24-25-14-12-21-15-16-34(6)32-28-20(2)22-9-7-8-10-23(22)26(18-33(3,4)5)31(28)35(27(24)17-19)30(25)29(21)32/h7-17H,18H2,1-6H3/q+1
InChIKeyZOCPDWBBCILXPZ-UHFFFAOYSA-N
XLogP8.17
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 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 with MolForge

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Related Compounds

24-(2,2-dimethylpropyl)-4-fluoro-14,17,20-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 170233721
4-cyclopentyl-24-(2,2-dimethylpropyl)-14,17,21-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 170233600
4-tert-butyl-24-(2-iodo-2-methylpropyl)-14,17,21-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 170233587
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
4-tert-butyl-14,17,20,24-tetramethyl-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 170233655
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
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
9-ethyl-24-(2-iodo-2-methylpropyl)-14,17,20-trimethyl-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(25),17,19,21,23,26-tridecaene
CID 170232619
14,17,20,24-tetramethyl-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-4-carbonitrile
CID 169015456
19-tert-butyl-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(23),13,15(22),16(21),17,19-undecaene
CID 170231499
10,20-bis(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-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
CID 170234253
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c3ccc4cc[n+](C)c5c6c(C)c7ccccc7c(CC(C)(C)C)c6n(c2c1)c3c45.
What is the InChIKey of 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?
The InChIKey is ZOCPDWBBCILXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N2/c1-19-11-13-24-25-14-12-21-15-16-34(6)32-28-20(2)22-9-7-8-10-23(22)26(18-33(3,4)5)31(28)35(27(24)17-19)30(25)29(21)32/h7-17H,18H2,1-6H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 455.63 g/mol, XLogP of 8.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170233863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).