2-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)ethyl-diethyl-methylazanium;4-methylbenzenesulfonate

C36H34N2O5S — CID 56835065

IUPAC2-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)ethyl-diethyl-methylazanium;4-methylbenzenesulfonate
SMILESCC[N+](C)(CC)CCN1C(=O)c2ccc3c4cccc5cccc(c6ccc(c2c36)C1=O)c54.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C29H27N2O2.C7H8O3S/c1-4-31(3,5-2)17-16-30-28(32)23-14-12-21-19-10-6-8-18-9-7-11-20(25(18)19)22-13-15-24(29(30)33)27(23)26(21)22;1-6-2-4-7(5-3-6)11(8,9)10/h6-15H,4-5,16-17H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyKCWQVYZQQKVKDH-UHFFFAOYSA-M
MW606.74 g/mol
LogP6.72
Rot. Bonds6

About 2-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)ethyl-diethyl-methylazanium;4-methylbenzenesulfonate

2-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)ethyl-diethyl-methylazanium;4-methylbenzenesulfonate (PubChem CID 56835065) has the molecular formula C36H34N2O5S and a molecular weight of 606.74 g/mol. Its IUPAC name is 2-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)ethyl-diethyl-methylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)ethyl-diethyl-methylazanium;4-methylbenzenesulfonate
PubChem CID56835065
Molecular FormulaC36H34N2O5S
Molecular Weight606.74 g/mol
Exact Mass606.22
IUPAC Name2-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)ethyl-diethyl-methylazanium;4-methylbenzenesulfonate
SMILESCC[N+](C)(CC)CCN1C(=O)c2ccc3c4cccc5cccc(c6ccc(c2c36)C1=O)c54.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C29H27N2O2.C7H8O3S/c1-4-31(3,5-2)17-16-30-28(32)23-14-12-21-19-10-6-8-18-9-7-11-20(25(18)19)22-13-15-24(29(30)33)27(23)26(21)22;1-6-2-4-7(5-3-6)11(8,9)10/h6-15H,4-5,16-17H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyKCWQVYZQQKVKDH-UHFFFAOYSA-M
XLogP6.72
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.74
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', '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_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)ethyl-diethyl-methylazanium;4-methylbenzenesulfonate?
The IUPAC name of 2-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)ethyl-diethyl-methylazanium;4-methylbenzenesulfonate (CID 56835065) is 2-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)ethyl-diethyl-methylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)ethyl-diethyl-methylazanium;4-methylbenzenesulfonate?
The canonical SMILES for 2-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)ethyl-diethyl-methylazanium;4-methylbenzenesulfonate is CC[N+](C)(CC)CCN1C(=O)c2ccc3c4cccc5cccc(c6ccc(c2c36)C1=O)c54.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)ethyl-diethyl-methylazanium;4-methylbenzenesulfonate?
The InChIKey is KCWQVYZQQKVKDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H27N2O2.C7H8O3S/c1-4-31(3,5-2)17-16-30-28(32)23-14-12-21-19-10-6-8-18-9-7-11-20(25(18)19)22-13-15-24(29(30)33)27(23)26(21)22;1-6-2-4-7(5-3-6)11(8,9)10/h6-15H,4-5,16-17H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)ethyl-diethyl-methylazanium;4-methylbenzenesulfonate?
2-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)ethyl-diethyl-methylazanium;4-methylbenzenesulfonate has a molecular weight of 606.74 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)ethyl-diethyl-methylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 56835065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).