10,20-bis(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene

C41H46IN2+ — CID 170234253

About 10,20-bis(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene

10,20-bis(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene (PubChem CID 170234253) has the molecular formula C41H46IN2+ and a molecular weight of 693.74 g/mol. Its IUPAC name is 10,20-bis(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene.

Molecular Properties

• Compound Name: 10,20-bis(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
• PubChem CID: 170234253
• Molecular Formula: C41H46IN2+
• Molecular Weight: 693.74 g/mol
• Exact Mass: 693.27
• IUPAC Name: 10,20-bis(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
• SMILES: Cc1c2cc(CC(C)(C)C)ccc2c(CC(C)(C)I)c2c1c1c3c(cc[n+]1C)c(CC(C)(C)C)cc1c4ccccc4n2c13
• InChI: InChI=1S/C41H46IN2/c1-24-30-19-25(21-39(2,3)4)15-16-28(30)32(23-41(8,9)42)37-34(24)38-35-27(17-18-43(38)10)26(22-40(5,6)7)20-31-29-13-11-12-14-33(29)44(37)36(31)35/h11-20H,21-23H2,1-10H3/q+1
• InChIKey: HVUZZISKOFLTLL-UHFFFAOYSA-N
• XLogP: 11.21
• 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	693.74
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 10,20-bis(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?

The IUPAC name of 10,20-bis(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene (CID 170234253) is 10,20-bis(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene.

What is the SMILES notation for 10,20-bis(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?

The canonical SMILES for 10,20-bis(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene is Cc1c2cc(CC(C)(C)C)ccc2c(CC(C)(C)I)c2c1c1c3c(cc[n+]1C)c(CC(C)(C)C)cc1c4ccccc4n2c13.

What is the InChIKey of 10,20-bis(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?

The InChIKey is HVUZZISKOFLTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46IN2/c1-24-30-19-25(21-39(2,3)4)15-16-28(30)32(23-41(8,9)42)37-34(24)38-35-27(17-18-43(38)10)26(22-40(5,6)7)20-31-29-13-11-12-14-33(29)44(37)36(31)35/h11-20H,21-23H2,1-10H3/q+1.

What are the key properties of 10,20-bis(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?

10,20-bis(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene has a molecular weight of 693.74 g/mol, XLogP of 11.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10,20-bis(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene is sourced from PubChem (CID 170234253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).