10-(2,2-dimethylpropyl)-17-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene

C31H29FNO+ — CID 168732137

IUPAC10-(2,2-dimethylpropyl)-17-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
SMILESCc1ccc2c(CC(C)(C)C)c3c(c(C)c2c1)-c1c2c(c4ccc(F)cc4cc2cc[n+]1C)O3
InChIInChI=1S/C31H29FNO/c1-17-7-9-23-24(13-17)18(2)26-28-27-19(11-12-33(28)6)14-20-15-21(32)8-10-22(20)29(27)34-30(26)25(23)16-31(3,4)5/h7-15H,16H2,1-6H3/q+1
InChIKeyHKGJYBVXJQJCTR-UHFFFAOYSA-N
MW450.58 g/mol
LogP8.09
Rot. Bonds1

About 10-(2,2-dimethylpropyl)-17-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene

10-(2,2-dimethylpropyl)-17-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene (PubChem CID 168732137) has the molecular formula C31H29FNO+ and a molecular weight of 450.58 g/mol. Its IUPAC name is 10-(2,2-dimethylpropyl)-17-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene.

Molecular Properties

Compound Name10-(2,2-dimethylpropyl)-17-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
PubChem CID168732137
Molecular FormulaC31H29FNO+
Molecular Weight450.58 g/mol
Exact Mass450.22
IUPAC Name10-(2,2-dimethylpropyl)-17-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
SMILESCc1ccc2c(CC(C)(C)C)c3c(c(C)c2c1)-c1c2c(c4ccc(F)cc4cc2cc[n+]1C)O3
InChIInChI=1S/C31H29FNO/c1-17-7-9-23-24(13-17)18(2)26-28-27-19(11-12-33(28)6)14-20-15-21(32)8-10-22(20)29(27)34-30(26)25(23)16-31(3,4)5/h7-15H,16H2,1-6H3/q+1
InChIKeyHKGJYBVXJQJCTR-UHFFFAOYSA-N
XLogP8.09
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 58.09
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'}

Analyze 10-(2,2-dimethylpropyl)-17-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2,2-dimethylpropyl)-17-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene?
The IUPAC name of 10-(2,2-dimethylpropyl)-17-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene (CID 168732137) is 10-(2,2-dimethylpropyl)-17-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene.
What is the SMILES notation for 10-(2,2-dimethylpropyl)-17-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene?
The canonical SMILES for 10-(2,2-dimethylpropyl)-17-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene is Cc1ccc2c(CC(C)(C)C)c3c(c(C)c2c1)-c1c2c(c4ccc(F)cc4cc2cc[n+]1C)O3.
What is the InChIKey of 10-(2,2-dimethylpropyl)-17-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene?
The InChIKey is HKGJYBVXJQJCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FNO/c1-17-7-9-23-24(13-17)18(2)26-28-27-19(11-12-33(28)6)14-20-15-21(32)8-10-22(20)29(27)34-30(26)25(23)16-31(3,4)5/h7-15H,16H2,1-6H3/q+1.
What are the key properties of 10-(2,2-dimethylpropyl)-17-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene?
10-(2,2-dimethylpropyl)-17-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene has a molecular weight of 450.58 g/mol, XLogP of 8.09, 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)-17-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene is sourced from PubChem (CID 168732137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).