6-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene

C34H33N2+ — CID 170232973

IUPAC6-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene
SMILESCc1c2ccccc2c(C(C)C)c2c1c1c3c(ccc4c5c(C(C)(C)C)cccc5n2c43)cc[n+]1C
InChIInChI=1S/C34H33N2/c1-19(2)27-23-12-9-8-11-22(23)20(3)28-32-29-21(17-18-35(32)7)15-16-24-30-25(34(4,5)6)13-10-14-26(30)36(31(24)29)33(27)28/h8-19H,1-7H3/q+1
InChIKeyWJDFHJTXWNBCNJ-UHFFFAOYSA-N
MW469.65 g/mol
LogP8.70
Rot. Bonds1

About 6-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene

6-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene (PubChem CID 170232973) has the molecular formula C34H33N2+ and a molecular weight of 469.65 g/mol. Its IUPAC name is 6-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene.

Molecular Properties

Compound Name6-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene
PubChem CID170232973
Molecular FormulaC34H33N2+
Molecular Weight469.65 g/mol
Exact Mass469.26
IUPAC Name6-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene
SMILESCc1c2ccccc2c(C(C)C)c2c1c1c3c(ccc4c5c(C(C)(C)C)cccc5n2c43)cc[n+]1C
InChIInChI=1S/C34H33N2/c1-19(2)27-23-12-9-8-11-22(23)20(3)28-32-29-21(17-18-35(32)7)15-16-24-30-25(34(4,5)6)13-10-14-26(30)36(31(24)29)33(27)28/h8-19H,1-7H3/q+1
InChIKeyWJDFHJTXWNBCNJ-UHFFFAOYSA-N
XLogP8.70
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

Analyze 6-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene?
The IUPAC name of 6-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene (CID 170232973) is 6-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene.
What is the SMILES notation for 6-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene?
The canonical SMILES for 6-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene is Cc1c2ccccc2c(C(C)C)c2c1c1c3c(ccc4c5c(C(C)(C)C)cccc5n2c43)cc[n+]1C.
What is the InChIKey of 6-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene?
The InChIKey is WJDFHJTXWNBCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N2/c1-19(2)27-23-12-9-8-11-22(23)20(3)28-32-29-21(17-18-35(32)7)15-16-24-30-25(34(4,5)6)13-10-14-26(30)36(31(24)29)33(27)28/h8-19H,1-7H3/q+1.
What are the key properties of 6-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene?
6-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene has a molecular weight of 469.65 g/mol, XLogP of 8.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene is sourced from PubChem (CID 170232973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).