2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate

C36H38ClN3O11 — CID 169450608

IUPAC2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate
SMILESCC(=O)ON1C(=O)CCC1=O.CCN1CCCc2cc3c(cc21)Oc1cc2c(cc1=C3c1ccccc1C(=O)O)CCC[N+]=2CC.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C30H30N2O3.C6H7NO4.ClHO4/c1-3-31-13-7-9-19-15-23-27(17-25(19)31)35-28-18-26-20(10-8-14-32(26)4-2)16-24(28)29(23)21-11-5-6-12-22(21)30(33)34;1-4(8)11-7-5(9)2-3-6(7)10;2-1(3,4)5/h5-6,11-12,15-18H,3-4,7-10,13-14H2,1-2H3;2-3H2,1H3;(H,2,3,4,5)
InChIKeyOSWZCOHJOXZUCB-UHFFFAOYSA-N
MW724.16 g/mol
LogP-1.17
Rot. Bonds5

About 2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate

2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate (PubChem CID 169450608) has the molecular formula C36H38ClN3O11 and a molecular weight of 724.16 g/mol. Its IUPAC name is 2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate.

Molecular Properties

Compound Name2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate
PubChem CID169450608
Molecular FormulaC36H38ClN3O11
Molecular Weight724.16 g/mol
Exact Mass723.22
IUPAC Name2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate
SMILESCC(=O)ON1C(=O)CCC1=O.CCN1CCCc2cc3c(cc21)Oc1cc2c(cc1=C3c1ccccc1C(=O)O)CCC[N+]=2CC.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C30H30N2O3.C6H7NO4.ClHO4/c1-3-31-13-7-9-19-15-23-27(17-25(19)31)35-28-18-26-20(10-8-14-32(26)4-2)16-24(28)29(23)21-11-5-6-12-22(21)30(33)34;1-4(8)11-7-5(9)2-3-6(7)10;2-1(3,4)5/h5-6,11-12,15-18H,3-4,7-10,13-14H2,1-2H3;2-3H2,1H3;(H,2,3,4,5)
InChIKeyOSWZCOHJOXZUCB-UHFFFAOYSA-N
XLogP-1.17
TPSA208.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.16
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate?
The IUPAC name of 2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate (CID 169450608) is 2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate.
What is the SMILES notation for 2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate?
The canonical SMILES for 2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate is CC(=O)ON1C(=O)CCC1=O.CCN1CCCc2cc3c(cc21)Oc1cc2c(cc1=C3c1ccccc1C(=O)O)CCC[N+]=2CC.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate?
The InChIKey is OSWZCOHJOXZUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3.C6H7NO4.ClHO4/c1-3-31-13-7-9-19-15-23-27(17-25(19)31)35-28-18-26-20(10-8-14-32(26)4-2)16-24(28)29(23)21-11-5-6-12-22(21)30(33)34;1-4(8)11-7-5(9)2-3-6(7)10;2-1(3,4)5/h5-6,11-12,15-18H,3-4,7-10,13-14H2,1-2H3;2-3H2,1H3;(H,2,3,4,5).
What are the key properties of 2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate?
2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate has a molecular weight of 724.16 g/mol, XLogP of -1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate is sourced from PubChem (CID 169450608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).