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

C25H22NO4+ — CID 155530446

IUPAC5,6-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
SMILESC=CCc1c2c(OC)c(OC)ccc2c2ccc3c4c(cc5c3c2[n+]1CC5)OCO4
InChIInChI=1S/C25H22NO4/c1-4-5-18-22-15(8-9-19(27-2)25(22)28-3)16-6-7-17-21-14(10-11-26(18)23(16)21)12-20-24(17)30-13-29-20/h4,6-9,12H,1,5,10-11,13H2,2-3H3/q+1
InChIKeyQGDNIOYCMGCKJY-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.46
Rot. Bonds4

About 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

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 (PubChem CID 155530446) has the molecular formula C25H22NO4+ and a molecular weight of 400.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,6-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
PubChem CID155530446
Molecular FormulaC25H22NO4+
Molecular Weight400.45 g/mol
Exact Mass400.15
IUPAC Name5,6-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
SMILESC=CCc1c2c(OC)c(OC)ccc2c2ccc3c4c(cc5c3c2[n+]1CC5)OCO4
InChIInChI=1S/C25H22NO4/c1-4-5-18-22-15(8-9-19(27-2)25(22)28-3)16-6-7-17-21-14(10-11-26(18)23(16)21)12-20-24(17)30-13-29-20/h4,6-9,12H,1,5,10-11,13H2,2-3H3/q+1
InChIKeyQGDNIOYCMGCKJY-UHFFFAOYSA-N
XLogP4.46
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
5,6-dimethoxy-8-phenyl-20-propyl-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 155557463
(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
(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
14-ethyl-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-octaene
CID 10597089
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
16,17-dimethoxy-14-propyl-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
CID 10693093
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-14-yl)acetic acid
CID 3449604
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
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 171236136

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCc1c2c(OC)c(OC)ccc2c2ccc3c4c(cc5c3c2[n+]1CC5)OCO4.
What is the InChIKey of 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?
The InChIKey is QGDNIOYCMGCKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22NO4/c1-4-5-18-22-15(8-9-19(27-2)25(22)28-3)16-6-7-17-21-14(10-11-26(18)23(16)21)12-20-24(17)30-13-29-20/h4,6-9,12H,1,5,10-11,13H2,2-3H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 400.45 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155530446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).