benzyl 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene-10-carboxylate

C35H25N2O2+ — CID 170234201

IUPACbenzyl 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene-10-carboxylate
SMILESCc1c2ccccc2cc2c1c1c3c(cc[n+]1C)c(C(=O)OCc1ccccc1)cc1c4ccccc4n2c13
InChIInChI=1S/C35H25N2O2/c1-21-24-13-7-6-12-23(24)18-30-31(21)34-32-26(16-17-36(34)2)28(35(38)39-20-22-10-4-3-5-11-22)19-27-25-14-8-9-15-29(25)37(30)33(27)32/h3-19H,20H2,1-2H3/q+1
InChIKeyLIMPGDQFMUOZJH-UHFFFAOYSA-N
MW505.60 g/mol
LogP7.63
Rot. Bonds3

About benzyl 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene-10-carboxylate

benzyl 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene-10-carboxylate (PubChem CID 170234201) has the molecular formula C35H25N2O2+ and a molecular weight of 505.60 g/mol. Its IUPAC name is benzyl 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene-10-carboxylate.

Molecular Properties

Compound Namebenzyl 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene-10-carboxylate
PubChem CID170234201
Molecular FormulaC35H25N2O2+
Molecular Weight505.60 g/mol
Exact Mass505.19
IUPAC Namebenzyl 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene-10-carboxylate
SMILESCc1c2ccccc2cc2c1c1c3c(cc[n+]1C)c(C(=O)OCc1ccccc1)cc1c4ccccc4n2c13
InChIInChI=1S/C35H25N2O2/c1-21-24-13-7-6-12-23(24)18-30-31(21)34-32-26(16-17-36(34)2)28(35(38)39-20-22-10-4-3-5-11-22)19-27-25-14-8-9-15-29(25)37(30)33(27)32/h3-19H,20H2,1-2H3/q+1
InChIKeyLIMPGDQFMUOZJH-UHFFFAOYSA-N
XLogP7.63
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 benzyl 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene-10-carboxylate?
The IUPAC name of benzyl 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene-10-carboxylate (CID 170234201) is benzyl 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene-10-carboxylate.
What is the SMILES notation for benzyl 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene-10-carboxylate?
The canonical SMILES for benzyl 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene-10-carboxylate is Cc1c2ccccc2cc2c1c1c3c(cc[n+]1C)c(C(=O)OCc1ccccc1)cc1c4ccccc4n2c13.
What is the InChIKey of benzyl 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene-10-carboxylate?
The InChIKey is LIMPGDQFMUOZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N2O2/c1-21-24-13-7-6-12-23(24)18-30-31(21)34-32-26(16-17-36(34)2)28(35(38)39-20-22-10-4-3-5-11-22)19-27-25-14-8-9-15-29(25)37(30)33(27)32/h3-19H,20H2,1-2H3/q+1.
What are the key properties of benzyl 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene-10-carboxylate?
benzyl 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene-10-carboxylate has a molecular weight of 505.60 g/mol, XLogP of 7.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene-10-carboxylate is sourced from PubChem (CID 170234201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).