10-cyclohexyl-3,15,19,20-tetramethyl-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

C29H30NO+ — CID 166053782

About 10-cyclohexyl-3,15,19,20-tetramethyl-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

10-cyclohexyl-3,15,19,20-tetramethyl-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 (PubChem CID 166053782) has the molecular formula C29H30NO+ and a molecular weight of 408.57 g/mol. Its IUPAC name is 10-cyclohexyl-3,15,19,20-tetramethyl-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.

Molecular Properties

• Compound Name: 10-cyclohexyl-3,15,19,20-tetramethyl-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
• PubChem CID: 166053782
• Molecular Formula: C29H30NO+
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.23
• IUPAC Name: 10-cyclohexyl-3,15,19,20-tetramethyl-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
• SMILES: Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(c(C3CCCCC3)c3ccccc3[n+]1C)O2
• InChI: InChI=1S/C29H30NO/c1-17-14-21-16-18(2)19(3)25-27(21)24(15-17)31-29-26(20-10-6-5-7-11-20)22-12-8-9-13-23(22)30(4)28(25)29/h8-9,12-16,20H,5-7,10-11H2,1-4H3/q+1
• InChIKey: ZCYHHRWLKYYEGO-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-cyclohexyl-3,15,19,20-tetramethyl-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?

The IUPAC name of 10-cyclohexyl-3,15,19,20-tetramethyl-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 166053782) is 10-cyclohexyl-3,15,19,20-tetramethyl-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.

What is the SMILES notation for 10-cyclohexyl-3,15,19,20-tetramethyl-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?

The canonical SMILES for 10-cyclohexyl-3,15,19,20-tetramethyl-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 is Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(c(C3CCCCC3)c3ccccc3[n+]1C)O2.

What is the InChIKey of 10-cyclohexyl-3,15,19,20-tetramethyl-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?

The InChIKey is ZCYHHRWLKYYEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30NO/c1-17-14-21-16-18(2)19(3)25-27(21)24(15-17)31-29-26(20-10-6-5-7-11-20)22-12-8-9-13-23(22)30(4)28(25)29/h8-9,12-16,20H,5-7,10-11H2,1-4H3/q+1.

What are the key properties of 10-cyclohexyl-3,15,19,20-tetramethyl-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?

10-cyclohexyl-3,15,19,20-tetramethyl-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 has a molecular weight of 408.57 g/mol, XLogP of 7.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-cyclohexyl-3,15,19,20-tetramethyl-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 is sourced from PubChem (CID 166053782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).