40,40-dimethyl-40-azoniaheptadecacyclo[27.13.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,43.038,42]tritetraconta-1,3,5(27),6(25),7,11,15,18(35),20(33),23(32),26(31),28,30(34),36(43)-tetradecaene

C44H30N+ — CID 25114830

IUPAC40,40-dimethyl-40-azoniaheptadecacyclo[27.13.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,43.038,42]tritetraconta-1,3,5(27),6(25),7,11,15,18(35),20(33),23(32),26(31),28,30(34),36(43)-tetradecaene
SMILESC[N+]1(C)CC2c3c4ccc5c6c7c8c9c%10c%11c%12c%13c(c3c(c%129)c4c58)C(C3C=CC4C(C=%133)C=%11C3C4C=CC4C(C=C6)C7C=%10C43)C2C1
InChIInChI=1S/C44H30N/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/h3-10,13-15,17,19,21-23,25-27,29H,11-12H2,1-2H3/q+1
InChIKeyPRUGEGBKVHWIDL-UHFFFAOYSA-N
MW572.73 g/mol
LogP6.09
Rot. Bonds

About 40,40-dimethyl-40-azoniaheptadecacyclo[27.13.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,43.038,42]tritetraconta-1,3,5(27),6(25),7,11,15,18(35),20(33),23(32),26(31),28,30(34),36(43)-tetradecaene

40,40-dimethyl-40-azoniaheptadecacyclo[27.13.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,43.038,42]tritetraconta-1,3,5(27),6(25),7,11,15,18(35),20(33),23(32),26(31),28,30(34),36(43)-tetradecaene (PubChem CID 25114830) has the molecular formula C44H30N+ and a molecular weight of 572.73 g/mol. Its IUPAC name is 40,40-dimethyl-40-azoniaheptadecacyclo[27.13.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,43.038,42]tritetraconta-1,3,5(27),6(25),7,11,15,18(35),20(33),23(32),26(31),28,30(34),36(43)-tetradecaene.

Molecular Properties

Compound Name40,40-dimethyl-40-azoniaheptadecacyclo[27.13.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,43.038,42]tritetraconta-1,3,5(27),6(25),7,11,15,18(35),20(33),23(32),26(31),28,30(34),36(43)-tetradecaene
PubChem CID25114830
Molecular FormulaC44H30N+
Molecular Weight572.73 g/mol
Exact Mass572.24
IUPAC Name40,40-dimethyl-40-azoniaheptadecacyclo[27.13.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,43.038,42]tritetraconta-1,3,5(27),6(25),7,11,15,18(35),20(33),23(32),26(31),28,30(34),36(43)-tetradecaene
SMILESC[N+]1(C)CC2c3c4ccc5c6c7c8c9c%10c%11c%12c%13c(c3c(c%129)c4c58)C(C3C=CC4C(C=%133)C=%11C3C4C=CC4C(C=C6)C7C=%10C43)C2C1
InChIInChI=1S/C44H30N/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/h3-10,13-15,17,19,21-23,25-27,29H,11-12H2,1-2H3/q+1
InChIKeyPRUGEGBKVHWIDL-UHFFFAOYSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 40,40-dimethyl-40-azoniaheptadecacyclo[27.13.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,43.038,42]tritetraconta-1,3,5(27),6(25),7,11,15,18(35),20(33),23(32),26(31),28,30(34),36(43)-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 40,40-dimethyl-40-azoniaheptadecacyclo[27.13.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,43.038,42]tritetraconta-1,3,5(27),6(25),7,11,15,18(35),20(33),23(32),26(31),28,30(34),36(43)-tetradecaene?
The IUPAC name of 40,40-dimethyl-40-azoniaheptadecacyclo[27.13.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,43.038,42]tritetraconta-1,3,5(27),6(25),7,11,15,18(35),20(33),23(32),26(31),28,30(34),36(43)-tetradecaene (CID 25114830) is 40,40-dimethyl-40-azoniaheptadecacyclo[27.13.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,43.038,42]tritetraconta-1,3,5(27),6(25),7,11,15,18(35),20(33),23(32),26(31),28,30(34),36(43)-tetradecaene.
What is the SMILES notation for 40,40-dimethyl-40-azoniaheptadecacyclo[27.13.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,43.038,42]tritetraconta-1,3,5(27),6(25),7,11,15,18(35),20(33),23(32),26(31),28,30(34),36(43)-tetradecaene?
The canonical SMILES for 40,40-dimethyl-40-azoniaheptadecacyclo[27.13.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,43.038,42]tritetraconta-1,3,5(27),6(25),7,11,15,18(35),20(33),23(32),26(31),28,30(34),36(43)-tetradecaene is C[N+]1(C)CC2c3c4ccc5c6c7c8c9c%10c%11c%12c%13c(c3c(c%129)c4c58)C(C3C=CC4C(C=%133)C=%11C3C4C=CC4C(C=C6)C7C=%10C43)C2C1.
What is the InChIKey of 40,40-dimethyl-40-azoniaheptadecacyclo[27.13.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,43.038,42]tritetraconta-1,3,5(27),6(25),7,11,15,18(35),20(33),23(32),26(31),28,30(34),36(43)-tetradecaene?
The InChIKey is PRUGEGBKVHWIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N/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/h3-10,13-15,17,19,21-23,25-27,29H,11-12H2,1-2H3/q+1.
What are the key properties of 40,40-dimethyl-40-azoniaheptadecacyclo[27.13.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,43.038,42]tritetraconta-1,3,5(27),6(25),7,11,15,18(35),20(33),23(32),26(31),28,30(34),36(43)-tetradecaene?
40,40-dimethyl-40-azoniaheptadecacyclo[27.13.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,43.038,42]tritetraconta-1,3,5(27),6(25),7,11,15,18(35),20(33),23(32),26(31),28,30(34),36(43)-tetradecaene has a molecular weight of 572.73 g/mol, XLogP of 6.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 40,40-dimethyl-40-azoniaheptadecacyclo[27.13.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,43.038,42]tritetraconta-1,3,5(27),6(25),7,11,15,18(35),20(33),23(32),26(31),28,30(34),36(43)-tetradecaene is sourced from PubChem (CID 25114830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).