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 iodide

C44H30IN — CID 25114829

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 iodide
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.[I-]
InChIInChI=1S/C44H30N.HI/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;1H/q+1;/p-1
InChIKeyDSZIASJUNWVRSF-UHFFFAOYSA-M
MW699.64 g/mol
LogP3.09
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 iodide

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 iodide (PubChem CID 25114829) has the molecular formula C44H30IN and a molecular weight of 699.64 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 iodide.

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 iodide
PubChem CID25114829
Molecular FormulaC44H30IN
Molecular Weight699.64 g/mol
Exact Mass699.14
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 iodide
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.[I-]
InChIInChI=1S/C44H30N.HI/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;1H/q+1;/p-1
InChIKeyDSZIASJUNWVRSF-UHFFFAOYSA-M
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.64
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 iodide?
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 iodide (CID 25114829) 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 iodide.
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 iodide?
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 iodide 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.[I-].
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 iodide?
The InChIKey is DSZIASJUNWVRSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H30N.HI/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;1H/q+1;/p-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 iodide?
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 iodide has a molecular weight of 699.64 g/mol, XLogP of 3.09, 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 iodide is sourced from PubChem (CID 25114829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).