9,10,11,14-tetramethyl-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-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene

C40H43N2+ — CID 166029828

About 9,10,11,14-tetramethyl-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-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene

9,10,11,14-tetramethyl-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-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 166029828) has the molecular formula C40H43N2+ and a molecular weight of 551.80 g/mol. Its IUPAC name is 9,10,11,14-tetramethyl-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-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

• Compound Name: 9,10,11,14-tetramethyl-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-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
• PubChem CID: 166029828
• Molecular Formula: C40H43N2+
• Molecular Weight: 551.80 g/mol
• Exact Mass: 551.34
• IUPAC Name: 9,10,11,14-tetramethyl-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-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
• SMILES: Cc1c(C)c2c3ccccc3n3c4cc(-c5c(C(C)C)cc(C(C)C)cc5C(C)C)cc5cc[n+](C)c(c(c1C)c23)c54
• InChI: InChI=1S/C40H43N2/c1-21(2)28-18-31(22(3)4)37(32(19-28)23(5)6)29-17-27-15-16-41(10)39-36-26(9)24(7)25(8)35-30-13-11-12-14-33(30)42(40(35)36)34(20-29)38(27)39/h11-23H,1-10H3/q+1
• InChIKey: CVCOIOBZEZEODO-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.80
LogP ≤ 5	10.78
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 9,10,11,14-tetramethyl-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-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

The IUPAC name of 9,10,11,14-tetramethyl-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-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 166029828) is 9,10,11,14-tetramethyl-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-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene.

What is the SMILES notation for 9,10,11,14-tetramethyl-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-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

The canonical SMILES for 9,10,11,14-tetramethyl-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-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene is Cc1c(C)c2c3ccccc3n3c4cc(-c5c(C(C)C)cc(C(C)C)cc5C(C)C)cc5cc[n+](C)c(c(c1C)c23)c54.

What is the InChIKey of 9,10,11,14-tetramethyl-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-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

The InChIKey is CVCOIOBZEZEODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N2/c1-21(2)28-18-31(22(3)4)37(32(19-28)23(5)6)29-17-27-15-16-41(10)39-36-26(9)24(7)25(8)35-30-13-11-12-14-33(30)42(40(35)36)34(20-29)38(27)39/h11-23H,1-10H3/q+1.

What are the key properties of 9,10,11,14-tetramethyl-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-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

9,10,11,14-tetramethyl-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-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 551.80 g/mol, XLogP of 10.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9,10,11,14-tetramethyl-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-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 166029828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).