(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) acetate;hydrochloride

C23H19ClNO5+ — CID 71532403

IUPAC(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) acetate;hydrochloride
SMILESCOc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OC(C)=O.Cl
InChIInChI=1S/C23H18NO5.ClH/c1-12(25)29-23-17-10-24-8-7-13-9-19-22(28-11-27-19)16-4-3-15(21(24)20(13)16)14(17)5-6-18(23)26-2;/h3-6,9-10H,7-8,11H2,1-2H3;1H/q+1;
InChIKeyZOUCCWNQJGRTRD-UHFFFAOYSA-N
MW424.86 g/mol
LogP4.07
Rot. Bonds2

About (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) acetate;hydrochloride

(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) acetate;hydrochloride (PubChem CID 71532403) has the molecular formula C23H19ClNO5+ and a molecular weight of 424.86 g/mol. Its IUPAC name is (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) acetate;hydrochloride.

Molecular Properties

Compound Name(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) acetate;hydrochloride
PubChem CID71532403
Molecular FormulaC23H19ClNO5+
Molecular Weight424.86 g/mol
Exact Mass424.09
IUPAC Name(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) acetate;hydrochloride
SMILESCOc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OC(C)=O.Cl
InChIInChI=1S/C23H18NO5.ClH/c1-12(25)29-23-17-10-24-8-7-13-9-19-22(28-11-27-19)16-4-3-15(21(24)20(13)16)14(17)5-6-18(23)26-2;/h3-6,9-10H,7-8,11H2,1-2H3;1H/q+1;
InChIKeyZOUCCWNQJGRTRD-UHFFFAOYSA-N
XLogP4.07
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) acetate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 3-methoxybenzoate;hydrochloride
CID 71531986
6-(bromomethoxy)-5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene;hydrobromide
CID 71532701
tert-butyl N-[3-[(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl)oxy]propyl]carbamate
CID 157414507
[17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] acetate chloride
CID 52943114
8-ethyl-5,6-dimethoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene
CID 155520228
[15-(4-fluorobenzoyl)oxy-5,6-dimethoxy-9-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,3,5,7,9(19),12,14,16(20),17-nonaen-14-yl] 4-fluorobenzoate
CID 71532033
5,6-dimethoxy-8-prop-2-enyl-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene
CID 155530446
8-(4-chlorophenyl)-5,6-dimethoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene bromide
CID 155531405
3,16,17-trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride
CID 3082297
(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-phenylmethanone
CID 3542629
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-ol chloride
CID 24827073
(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) N,N-dimethylcarbamate
CID 10741220

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) acetate;hydrochloride?
The IUPAC name of (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) acetate;hydrochloride (CID 71532403) is (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) acetate;hydrochloride.
What is the SMILES notation for (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) acetate;hydrochloride?
The canonical SMILES for (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) acetate;hydrochloride is COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OC(C)=O.Cl.
What is the InChIKey of (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) acetate;hydrochloride?
The InChIKey is ZOUCCWNQJGRTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18NO5.ClH/c1-12(25)29-23-17-10-24-8-7-13-9-19-22(28-11-27-19)16-4-3-15(21(24)20(13)16)14(17)5-6-18(23)26-2;/h3-6,9-10H,7-8,11H2,1-2H3;1H/q+1;.
What are the key properties of (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) acetate;hydrochloride?
(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) acetate;hydrochloride has a molecular weight of 424.86 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) acetate;hydrochloride is sourced from PubChem (CID 71532403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).