1-[(10E)-10-prop-2-enylidene-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-8-yl]ethanesulfonic acid

C24H18N2O3S — CID 87174417

IUPAC1-[(10E)-10-prop-2-enylidene-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-8-yl]ethanesulfonic acid
SMILESC=C/C=C1/c2nc3cc4ccccc4cc3nc2-c2cccc(C(C)S(=O)(=O)O)c21
InChIInChI=1S/C24H18N2O3S/c1-3-7-18-22-17(14(2)30(27,28)29)10-6-11-19(22)24-23(18)25-20-12-15-8-4-5-9-16(15)13-21(20)26-24/h3-14H,1H2,2H3,(H,27,28,29)/b18-7+
InChIKeyWWNXGFJIEPFUHD-CNHKJKLMSA-N
MW414.49 g/mol
LogP5.33
Rot. Bonds3

About 1-[(10E)-10-prop-2-enylidene-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-8-yl]ethanesulfonic acid

1-[(10E)-10-prop-2-enylidene-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-8-yl]ethanesulfonic acid (PubChem CID 87174417) has the molecular formula C24H18N2O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-[(10E)-10-prop-2-enylidene-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-8-yl]ethanesulfonic acid.

Molecular Properties

Compound Name1-[(10E)-10-prop-2-enylidene-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-8-yl]ethanesulfonic acid
PubChem CID87174417
Molecular FormulaC24H18N2O3S
Molecular Weight414.49 g/mol
Exact Mass414.10
IUPAC Name1-[(10E)-10-prop-2-enylidene-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-8-yl]ethanesulfonic acid
SMILESC=C/C=C1/c2nc3cc4ccccc4cc3nc2-c2cccc(C(C)S(=O)(=O)O)c21
InChIInChI=1S/C24H18N2O3S/c1-3-7-18-22-17(14(2)30(27,28)29)10-6-11-19(22)24-23(18)25-20-12-15-8-4-5-9-16(15)13-21(20)26-24/h3-14H,1H2,2H3,(H,27,28,29)/b18-7+
InChIKeyWWNXGFJIEPFUHD-CNHKJKLMSA-N
XLogP5.33
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_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 1-[(10E)-10-prop-2-enylidene-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-8-yl]ethanesulfonic acid?
The IUPAC name of 1-[(10E)-10-prop-2-enylidene-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-8-yl]ethanesulfonic acid (CID 87174417) is 1-[(10E)-10-prop-2-enylidene-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-8-yl]ethanesulfonic acid.
What is the SMILES notation for 1-[(10E)-10-prop-2-enylidene-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-8-yl]ethanesulfonic acid?
The canonical SMILES for 1-[(10E)-10-prop-2-enylidene-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-8-yl]ethanesulfonic acid is C=C/C=C1/c2nc3cc4ccccc4cc3nc2-c2cccc(C(C)S(=O)(=O)O)c21.
What is the InChIKey of 1-[(10E)-10-prop-2-enylidene-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-8-yl]ethanesulfonic acid?
The InChIKey is WWNXGFJIEPFUHD-CNHKJKLMSA-N. The full InChI is InChI=1S/C24H18N2O3S/c1-3-7-18-22-17(14(2)30(27,28)29)10-6-11-19(22)24-23(18)25-20-12-15-8-4-5-9-16(15)13-21(20)26-24/h3-14H,1H2,2H3,(H,27,28,29)/b18-7+.
What are the key properties of 1-[(10E)-10-prop-2-enylidene-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-8-yl]ethanesulfonic acid?
1-[(10E)-10-prop-2-enylidene-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-8-yl]ethanesulfonic acid has a molecular weight of 414.49 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(10E)-10-prop-2-enylidene-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-8-yl]ethanesulfonic acid is sourced from PubChem (CID 87174417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).