35,35-dimethyl-35-azoniaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,38.033,37.039,43]tritetraconta-1,3(8),4(42),5,7(11),9,12,16(25),19,21,23,26,28,30(38),31,39(43),40-heptadecaene

C44H24N+ — CID 59411716

IUPAC35,35-dimethyl-35-azoniaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,38.033,37.039,43]tritetraconta-1,3(8),4(42),5,7(11),9,12,16(25),19,21,23,26,28,30(38),31,39(43),40-heptadecaene
SMILESC[N+]1(C)CC2c3c4c5c6c3c3c(c7ccc8c9ccc%10c%11c%12c%13c%14c(c6c6c3c7c8c(c9c%10%13)c%146)=C3C5C(C=C4)C(C=C%11)C3%12)C2C1
InChIInChI=1S/C44H24N/c1-45(2)11-21-22(12-45)24-20-10-8-18-16-6-4-14-13-3-5-15-17-7-9-19-23(21)33-34(24)39-32(20)30(18)37-28(16)26(14)35-25(13)27(15)36-29(17)31(19)38(33)43-41(36)40(35)42(37)44(39)43/h3-10,15,17,21-22,27,29H,11-12H2,1-2H3/q+1
InChIKeyWJOBQJMFOBVOTR-UHFFFAOYSA-N
MW566.68 g/mol
LogP9.33
Rot. Bonds

About 35,35-dimethyl-35-azoniaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,38.033,37.039,43]tritetraconta-1,3(8),4(42),5,7(11),9,12,16(25),19,21,23,26,28,30(38),31,39(43),40-heptadecaene

35,35-dimethyl-35-azoniaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,38.033,37.039,43]tritetraconta-1,3(8),4(42),5,7(11),9,12,16(25),19,21,23,26,28,30(38),31,39(43),40-heptadecaene (PubChem CID 59411716) has the molecular formula C44H24N+ and a molecular weight of 566.68 g/mol. Its IUPAC name is 35,35-dimethyl-35-azoniaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,38.033,37.039,43]tritetraconta-1,3(8),4(42),5,7(11),9,12,16(25),19,21,23,26,28,30(38),31,39(43),40-heptadecaene.

Molecular Properties

Compound Name35,35-dimethyl-35-azoniaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,38.033,37.039,43]tritetraconta-1,3(8),4(42),5,7(11),9,12,16(25),19,21,23,26,28,30(38),31,39(43),40-heptadecaene
PubChem CID59411716
Molecular FormulaC44H24N+
Molecular Weight566.68 g/mol
Exact Mass566.19
IUPAC Name35,35-dimethyl-35-azoniaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,38.033,37.039,43]tritetraconta-1,3(8),4(42),5,7(11),9,12,16(25),19,21,23,26,28,30(38),31,39(43),40-heptadecaene
SMILESC[N+]1(C)CC2c3c4c5c6c3c3c(c7ccc8c9ccc%10c%11c%12c%13c%14c(c6c6c3c7c8c(c9c%10%13)c%146)=C3C5C(C=C4)C(C=C%11)C3%12)C2C1
InChIInChI=1S/C44H24N/c1-45(2)11-21-22(12-45)24-20-10-8-18-16-6-4-14-13-3-5-15-17-7-9-19-23(21)33-34(24)39-32(20)30(18)37-28(16)26(14)35-25(13)27(15)36-29(17)31(19)38(33)43-41(36)40(35)42(37)44(39)43/h3-10,15,17,21-22,27,29H,11-12H2,1-2H3/q+1
InChIKeyWJOBQJMFOBVOTR-UHFFFAOYSA-N
XLogP9.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 35,35-dimethyl-35-azoniaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,38.033,37.039,43]tritetraconta-1,3(8),4(42),5,7(11),9,12,16(25),19,21,23,26,28,30(38),31,39(43),40-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 35,35-dimethyl-35-azoniaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,38.033,37.039,43]tritetraconta-1,3(8),4(42),5,7(11),9,12,16(25),19,21,23,26,28,30(38),31,39(43),40-heptadecaene?
The IUPAC name of 35,35-dimethyl-35-azoniaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,38.033,37.039,43]tritetraconta-1,3(8),4(42),5,7(11),9,12,16(25),19,21,23,26,28,30(38),31,39(43),40-heptadecaene (CID 59411716) is 35,35-dimethyl-35-azoniaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,38.033,37.039,43]tritetraconta-1,3(8),4(42),5,7(11),9,12,16(25),19,21,23,26,28,30(38),31,39(43),40-heptadecaene.
What is the SMILES notation for 35,35-dimethyl-35-azoniaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,38.033,37.039,43]tritetraconta-1,3(8),4(42),5,7(11),9,12,16(25),19,21,23,26,28,30(38),31,39(43),40-heptadecaene?
The canonical SMILES for 35,35-dimethyl-35-azoniaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,38.033,37.039,43]tritetraconta-1,3(8),4(42),5,7(11),9,12,16(25),19,21,23,26,28,30(38),31,39(43),40-heptadecaene is C[N+]1(C)CC2c3c4c5c6c3c3c(c7ccc8c9ccc%10c%11c%12c%13c%14c(c6c6c3c7c8c(c9c%10%13)c%146)=C3C5C(C=C4)C(C=C%11)C3%12)C2C1.
What is the InChIKey of 35,35-dimethyl-35-azoniaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,38.033,37.039,43]tritetraconta-1,3(8),4(42),5,7(11),9,12,16(25),19,21,23,26,28,30(38),31,39(43),40-heptadecaene?
The InChIKey is WJOBQJMFOBVOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N/c1-45(2)11-21-22(12-45)24-20-10-8-18-16-6-4-14-13-3-5-15-17-7-9-19-23(21)33-34(24)39-32(20)30(18)37-28(16)26(14)35-25(13)27(15)36-29(17)31(19)38(33)43-41(36)40(35)42(37)44(39)43/h3-10,15,17,21-22,27,29H,11-12H2,1-2H3/q+1.
What are the key properties of 35,35-dimethyl-35-azoniaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,38.033,37.039,43]tritetraconta-1,3(8),4(42),5,7(11),9,12,16(25),19,21,23,26,28,30(38),31,39(43),40-heptadecaene?
35,35-dimethyl-35-azoniaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,38.033,37.039,43]tritetraconta-1,3(8),4(42),5,7(11),9,12,16(25),19,21,23,26,28,30(38),31,39(43),40-heptadecaene has a molecular weight of 566.68 g/mol, XLogP of 9.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 35,35-dimethyl-35-azoniaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,38.033,37.039,43]tritetraconta-1,3(8),4(42),5,7(11),9,12,16(25),19,21,23,26,28,30(38),31,39(43),40-heptadecaene is sourced from PubChem (CID 59411716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).