3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C28H31N2O+ — CID 166053426

IUPAC3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESCc1cc2cc(CC(C)C)cc3c2c(c1C)-c1c(nc2c(C(C)C)cccc2[n+]1C)O3
InChIInChI=1S/C28H31N2O/c1-15(2)11-19-13-20-12-17(5)18(6)24-25(20)23(14-19)31-28-27(24)30(7)22-10-8-9-21(16(3)4)26(22)29-28/h8-10,12-16H,11H2,1-7H3/q+1
InChIKeyYKMOLQOYKFPJKW-UHFFFAOYSA-N
MW411.57 g/mol
LogP6.92
Rot. Bonds3

About 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 166053426) has the molecular formula C28H31N2O+ and a molecular weight of 411.57 g/mol. Its IUPAC name is 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

Compound Name3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
PubChem CID166053426
Molecular FormulaC28H31N2O+
Molecular Weight411.57 g/mol
Exact Mass411.24
IUPAC Name3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESCc1cc2cc(CC(C)C)cc3c2c(c1C)-c1c(nc2c(C(C)C)cccc2[n+]1C)O3
InChIInChI=1S/C28H31N2O/c1-15(2)11-19-13-20-12-17(5)18(6)24-25(20)23(14-19)31-28-27(24)30(7)22-10-8-9-21(16(3)4)26(22)29-28/h8-10,12-16H,11H2,1-7H3/q+1
InChIKeyYKMOLQOYKFPJKW-UHFFFAOYSA-N
XLogP6.92
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene with MolForge

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Related Compounds

3,19,20-trimethyl-8,15-bis(2-methylpropyl)-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166054302
3,15,19,20-tetramethyl-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053580
3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166054295
15-(2,2-dimethylpropyl)-3,8,19,20-tetramethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053917
8-(cyclopentylmethyl)-3,19,20-trimethyl-15-(2-methylpropyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053972
8-(cyclopentylmethyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053553
3,15,19,20-tetramethyl-7-(2-methylpropyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 166053978
3,15,19,20-tetramethyl-8-(2-methylpropyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166054159
9-cyclopentyl-3,18,19-trimethyl-14-(2-methylpropyl)-11-oxa-7-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene
CID 166053415
14-(2,2-dimethylpropyl)-3,18,19-trimethyl-9-(2-methylpropyl)-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene
CID 166054033
6-cyclohexyl-3,15,16-trimethyl-11-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166053356
3,19,23,24-tetramethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2(15),3,5,7,9,11,13,17,19,21(25),22-dodecaene
CID 166053576

Frequently Asked Questions

What is the IUPAC name of 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The IUPAC name of 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 166053426) is 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.
What is the SMILES notation for 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The canonical SMILES for 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is Cc1cc2cc(CC(C)C)cc3c2c(c1C)-c1c(nc2c(C(C)C)cccc2[n+]1C)O3.
What is the InChIKey of 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The InChIKey is YKMOLQOYKFPJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N2O/c1-15(2)11-19-13-20-12-17(5)18(6)24-25(20)23(14-19)31-28-27(24)30(7)22-10-8-9-21(16(3)4)26(22)29-28/h8-10,12-16H,11H2,1-7H3/q+1.
What are the key properties of 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 411.57 g/mol, XLogP of 6.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 166053426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).