(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

C29H23ClNO6+ — CID 71531986

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) 3-methoxybenzoate;hydrochloride
SMILESCOc1cccc(C(=O)Oc2c(OC)ccc3c2c[n+]2c4c3ccc3c5c(cc(c34)CC2)OCO5)c1.Cl
InChIInChI=1S/C29H22NO6.ClH/c1-32-18-5-3-4-17(12-18)29(31)36-28-22-14-30-11-10-16-13-24-27(35-15-34-24)21-7-6-20(26(30)25(16)21)19(22)8-9-23(28)33-2;/h3-9,12-14H,10-11,15H2,1-2H3;1H/q+1;
InChIKeyRNJVHWUBTCJJDW-UHFFFAOYSA-N
MW516.96 g/mol
LogP5.38
Rot. Bonds4

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) 3-methoxybenzoate;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) 3-methoxybenzoate;hydrochloride (PubChem CID 71531986) has the molecular formula C29H23ClNO6+ and a molecular weight of 516.96 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) 3-methoxybenzoate;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) 3-methoxybenzoate;hydrochloride
PubChem CID71531986
Molecular FormulaC29H23ClNO6+
Molecular Weight516.96 g/mol
Exact Mass516.12
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) 3-methoxybenzoate;hydrochloride
SMILESCOc1cccc(C(=O)Oc2c(OC)ccc3c2c[n+]2c4c3ccc3c5c(cc(c34)CC2)OCO5)c1.Cl
InChIInChI=1S/C29H22NO6.ClH/c1-32-18-5-3-4-17(12-18)29(31)36-28-22-14-30-11-10-16-13-24-27(35-15-34-24)21-7-6-20(26(30)25(16)21)19(22)8-9-23(28)33-2;/h3-9,12-14H,10-11,15H2,1-2H3;1H/q+1;
InChIKeyRNJVHWUBTCJJDW-UHFFFAOYSA-N
XLogP5.38
TPSA67.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.96
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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) 3-methoxybenzoate;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) acetate;hydrochloride
CID 71532403
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
[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
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
(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
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
2-amino-2-(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)-1-(4-methoxyphenyl)ethanone iodide
CID 66842687
(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) 4-nitrobenzoate
CID 155553554
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

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) 3-methoxybenzoate;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) 3-methoxybenzoate;hydrochloride (CID 71531986) 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) 3-methoxybenzoate;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) 3-methoxybenzoate;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) 3-methoxybenzoate;hydrochloride is COc1cccc(C(=O)Oc2c(OC)ccc3c2c[n+]2c4c3ccc3c5c(cc(c34)CC2)OCO5)c1.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) 3-methoxybenzoate;hydrochloride?
The InChIKey is RNJVHWUBTCJJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22NO6.ClH/c1-32-18-5-3-4-17(12-18)29(31)36-28-22-14-30-11-10-16-13-24-27(35-15-34-24)21-7-6-20(26(30)25(16)21)19(22)8-9-23(28)33-2;/h3-9,12-14H,10-11,15H2,1-2H3;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) 3-methoxybenzoate;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) 3-methoxybenzoate;hydrochloride has a molecular weight of 516.96 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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) 3-methoxybenzoate;hydrochloride is sourced from PubChem (CID 71531986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).