(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) 1,3-benzodioxole-5-carboxylate chloride

C29H20ClNO7 — CID 72708511

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) 1,3-benzodioxole-5-carboxylate chloride
SMILESCOc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OC(=O)c1ccc2c(c1)OCO2.[Cl-]
InChIInChI=1S/C29H20NO7.ClH/c1-32-22-7-5-17-18-3-4-19-25-15(10-24-27(19)36-14-35-24)8-9-30(26(18)25)12-20(17)28(22)37-29(31)16-2-6-21-23(11-16)34-13-33-21;/h2-7,10-12H,8-9,13-14H2,1H3;1H/q+1;/p-1
InChIKeyLTKKZZWFGJEDJV-UHFFFAOYSA-M
MW529.93 g/mol
LogP1.68
Rot. Bonds3

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) 1,3-benzodioxole-5-carboxylate chloride

(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) 1,3-benzodioxole-5-carboxylate chloride (PubChem CID 72708511) has the molecular formula C29H20ClNO7 and a molecular weight of 529.93 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) 1,3-benzodioxole-5-carboxylate chloride.

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) 1,3-benzodioxole-5-carboxylate chloride
PubChem CID72708511
Molecular FormulaC29H20ClNO7
Molecular Weight529.93 g/mol
Exact Mass529.09
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) 1,3-benzodioxole-5-carboxylate chloride
SMILESCOc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OC(=O)c1ccc2c(c1)OCO2.[Cl-]
InChIInChI=1S/C29H20NO7.ClH/c1-32-22-7-5-17-18-3-4-19-25-15(10-24-27(19)36-14-35-24)8-9-30(26(18)25)12-20(17)28(22)37-29(31)16-2-6-21-23(11-16)34-13-33-21;/h2-7,10-12H,8-9,13-14H2,1H3;1H/q+1;/p-1
InChIKeyLTKKZZWFGJEDJV-UHFFFAOYSA-M
XLogP1.68
TPSA76.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.93
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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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) 1,3-benzodioxole-5-carboxylate chloride?
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) 1,3-benzodioxole-5-carboxylate chloride (CID 72708511) 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) 1,3-benzodioxole-5-carboxylate chloride.
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) 1,3-benzodioxole-5-carboxylate chloride?
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) 1,3-benzodioxole-5-carboxylate chloride is COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OC(=O)c1ccc2c(c1)OCO2.[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) 1,3-benzodioxole-5-carboxylate chloride?
The InChIKey is LTKKZZWFGJEDJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H20NO7.ClH/c1-32-22-7-5-17-18-3-4-19-25-15(10-24-27(19)36-14-35-24)8-9-30(26(18)25)12-20(17)28(22)37-29(31)16-2-6-21-23(11-16)34-13-33-21;/h2-7,10-12H,8-9,13-14H2,1H3;1H/q+1;/p-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) 1,3-benzodioxole-5-carboxylate chloride?
(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) 1,3-benzodioxole-5-carboxylate chloride has a molecular weight of 529.93 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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) 1,3-benzodioxole-5-carboxylate chloride is sourced from PubChem (CID 72708511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).