10-(2,2-dimethylpropyl)-18-fluoro-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene

C30H27FNO+ — CID 168732717

IUPAC10-(2,2-dimethylpropyl)-18-fluoro-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene
SMILESCc1c2c(c(CC(C)(C)C)c3ccccc13)Oc1c3cccc(F)c3cc3cc[n+](C)c-2c13
InChIInChI=1S/C30H27FNO/c1-17-19-9-6-7-10-20(19)23(16-30(2,3)4)29-25(17)27-26-18(13-14-32(27)5)15-22-21(28(26)33-29)11-8-12-24(22)31/h6-15H,16H2,1-5H3/q+1
InChIKeyCPHJUZKJHGGWPW-UHFFFAOYSA-N
MW436.55 g/mol
LogP7.78
Rot. Bonds1

About 10-(2,2-dimethylpropyl)-18-fluoro-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene

10-(2,2-dimethylpropyl)-18-fluoro-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene (PubChem CID 168732717) has the molecular formula C30H27FNO+ and a molecular weight of 436.55 g/mol. Its IUPAC name is 10-(2,2-dimethylpropyl)-18-fluoro-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene.

Molecular Properties

Compound Name10-(2,2-dimethylpropyl)-18-fluoro-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene
PubChem CID168732717
Molecular FormulaC30H27FNO+
Molecular Weight436.55 g/mol
Exact Mass436.21
IUPAC Name10-(2,2-dimethylpropyl)-18-fluoro-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene
SMILESCc1c2c(c(CC(C)(C)C)c3ccccc13)Oc1c3cccc(F)c3cc3cc[n+](C)c-2c13
InChIInChI=1S/C30H27FNO/c1-17-19-9-6-7-10-20(19)23(16-30(2,3)4)29-25(17)27-26-18(13-14-32(27)5)15-22-21(28(26)33-29)11-8-12-24(22)31/h6-15H,16H2,1-5H3/q+1
InChIKeyCPHJUZKJHGGWPW-UHFFFAOYSA-N
XLogP7.78
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(2,2-dimethylpropyl)-18-fluoro-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene?
The IUPAC name of 10-(2,2-dimethylpropyl)-18-fluoro-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene (CID 168732717) is 10-(2,2-dimethylpropyl)-18-fluoro-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene.
What is the SMILES notation for 10-(2,2-dimethylpropyl)-18-fluoro-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene?
The canonical SMILES for 10-(2,2-dimethylpropyl)-18-fluoro-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene is Cc1c2c(c(CC(C)(C)C)c3ccccc13)Oc1c3cccc(F)c3cc3cc[n+](C)c-2c13.
What is the InChIKey of 10-(2,2-dimethylpropyl)-18-fluoro-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene?
The InChIKey is CPHJUZKJHGGWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FNO/c1-17-19-9-6-7-10-20(19)23(16-30(2,3)4)29-25(17)27-26-18(13-14-32(27)5)15-22-21(28(26)33-29)11-8-12-24(22)31/h6-15H,16H2,1-5H3/q+1.
What are the key properties of 10-(2,2-dimethylpropyl)-18-fluoro-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene?
10-(2,2-dimethylpropyl)-18-fluoro-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene has a molecular weight of 436.55 g/mol, XLogP of 7.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,2-dimethylpropyl)-18-fluoro-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene is sourced from PubChem (CID 168732717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).