4-tert-butyl-11,14-dimethyl-19-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

C42H47N2+ — CID 170685018

About 4-tert-butyl-11,14-dimethyl-19-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

4-tert-butyl-11,14-dimethyl-19-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 170685018) has the molecular formula C42H47N2+ and a molecular weight of 579.85 g/mol. Its IUPAC name is 4-tert-butyl-11,14-dimethyl-19-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

• Compound Name: 4-tert-butyl-11,14-dimethyl-19-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• PubChem CID: 170685018
• Molecular Formula: C42H47N2+
• Molecular Weight: 579.85 g/mol
• Exact Mass: 579.37
• IUPAC Name: 4-tert-butyl-11,14-dimethyl-19-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• SMILES: Cc1ccc2c3ccc(C(C)(C)C)cc3n3c4cc(-c5c(C(C)C)cc(C(C)C)cc5C(C)C)cc5cc[n+](C)c(c1c23)c54
• InChI: InChI=1S/C42H47N2/c1-23(2)28-19-33(24(3)4)38(34(20-28)25(5)6)29-18-27-16-17-43(11)41-37-26(7)12-14-32-31-15-13-30(42(8,9)10)22-35(31)44(40(32)37)36(21-29)39(27)41/h12-25H,1-11H3/q+1
• InChIKey: SXAHBIGRDWJLHG-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.85
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-11,14-dimethyl-19-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The IUPAC name of 4-tert-butyl-11,14-dimethyl-19-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 170685018) is 4-tert-butyl-11,14-dimethyl-19-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

What is the SMILES notation for 4-tert-butyl-11,14-dimethyl-19-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The canonical SMILES for 4-tert-butyl-11,14-dimethyl-19-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is Cc1ccc2c3ccc(C(C)(C)C)cc3n3c4cc(-c5c(C(C)C)cc(C(C)C)cc5C(C)C)cc5cc[n+](C)c(c1c23)c54.

What is the InChIKey of 4-tert-butyl-11,14-dimethyl-19-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The InChIKey is SXAHBIGRDWJLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N2/c1-23(2)28-19-33(24(3)4)38(34(20-28)25(5)6)29-18-27-16-17-43(11)41-37-26(7)12-14-32-31-15-13-30(42(8,9)10)22-35(31)44(40(32)37)36(21-29)39(27)41/h12-25H,1-11H3/q+1.

What are the key properties of 4-tert-butyl-11,14-dimethyl-19-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

4-tert-butyl-11,14-dimethyl-19-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 579.85 g/mol, XLogP of 11.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-11,14-dimethyl-19-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 170685018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).