12,13-dimethoxy-8-[(2R)-4-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-16-oxa-3,7-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10,12,14-hexaene chloride

C26H26ClN3O5 — CID 10720063

IUPAC12,13-dimethoxy-8-[(2R)-4-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-16-oxa-3,7-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10,12,14-hexaene chloride
SMILESC=C(C)[C@H]1Cc2c(ccc(-c3n[n+]4c(c5oc6cc(OC)c(OC)cc6c35)NCC4)c2OC)O1.[Cl-]
InChIInChI=1S/C26H25N3O5.ClH/c1-13(2)18-11-16-17(33-18)7-6-14(24(16)32-5)23-22-15-10-20(30-3)21(31-4)12-19(15)34-25(22)26-27-8-9-29(26)28-23;/h6-7,10,12,18H,1,8-9,11H2,2-5H3;1H/t18-;/m1./s1
InChIKeyHSPWGGRDVAPYGN-GMUIIQOCSA-N
MW495.96 g/mol
LogP1.27
Rot. Bonds5

About 12,13-dimethoxy-8-[(2R)-4-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-16-oxa-3,7-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10,12,14-hexaene chloride

12,13-dimethoxy-8-[(2R)-4-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-16-oxa-3,7-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10,12,14-hexaene chloride (PubChem CID 10720063) has the molecular formula C26H26ClN3O5 and a molecular weight of 495.96 g/mol. Its IUPAC name is 12,13-dimethoxy-8-[(2R)-4-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-16-oxa-3,7-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10,12,14-hexaene chloride.

Molecular Properties

Compound Name12,13-dimethoxy-8-[(2R)-4-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-16-oxa-3,7-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10,12,14-hexaene chloride
PubChem CID10720063
Molecular FormulaC26H26ClN3O5
Molecular Weight495.96 g/mol
Exact Mass495.16
IUPAC Name12,13-dimethoxy-8-[(2R)-4-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-16-oxa-3,7-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10,12,14-hexaene chloride
SMILESC=C(C)[C@H]1Cc2c(ccc(-c3n[n+]4c(c5oc6cc(OC)c(OC)cc6c35)NCC4)c2OC)O1.[Cl-]
InChIInChI=1S/C26H25N3O5.ClH/c1-13(2)18-11-16-17(33-18)7-6-14(24(16)32-5)23-22-15-10-20(30-3)21(31-4)12-19(15)34-25(22)26-27-8-9-29(26)28-23;/h6-7,10,12,18H,1,8-9,11H2,2-5H3;1H/t18-;/m1./s1
InChIKeyHSPWGGRDVAPYGN-GMUIIQOCSA-N
XLogP1.27
TPSA78.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12,13-dimethoxy-8-[(2R)-4-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-16-oxa-3,7-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10,12,14-hexaene chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,13-dimethoxy-8-[(2R)-4-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-16-oxa-3,7-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10,12,14-hexaene chloride?
The IUPAC name of 12,13-dimethoxy-8-[(2R)-4-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-16-oxa-3,7-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10,12,14-hexaene chloride (CID 10720063) is 12,13-dimethoxy-8-[(2R)-4-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-16-oxa-3,7-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10,12,14-hexaene chloride.
What is the SMILES notation for 12,13-dimethoxy-8-[(2R)-4-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-16-oxa-3,7-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10,12,14-hexaene chloride?
The canonical SMILES for 12,13-dimethoxy-8-[(2R)-4-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-16-oxa-3,7-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10,12,14-hexaene chloride is C=C(C)[C@H]1Cc2c(ccc(-c3n[n+]4c(c5oc6cc(OC)c(OC)cc6c35)NCC4)c2OC)O1.[Cl-].
What is the InChIKey of 12,13-dimethoxy-8-[(2R)-4-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-16-oxa-3,7-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10,12,14-hexaene chloride?
The InChIKey is HSPWGGRDVAPYGN-GMUIIQOCSA-N. The full InChI is InChI=1S/C26H25N3O5.ClH/c1-13(2)18-11-16-17(33-18)7-6-14(24(16)32-5)23-22-15-10-20(30-3)21(31-4)12-19(15)34-25(22)26-27-8-9-29(26)28-23;/h6-7,10,12,18H,1,8-9,11H2,2-5H3;1H/t18-;/m1./s1.
What are the key properties of 12,13-dimethoxy-8-[(2R)-4-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-16-oxa-3,7-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10,12,14-hexaene chloride?
12,13-dimethoxy-8-[(2R)-4-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-16-oxa-3,7-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10,12,14-hexaene chloride has a molecular weight of 495.96 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-dimethoxy-8-[(2R)-4-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-16-oxa-3,7-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10,12,14-hexaene chloride is sourced from PubChem (CID 10720063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).