(1R,11S,14E,18R)-14-ethylidene-18-(hydroxymethyl)-16-methyl-9-aza-16-azoniapentacyclo[11.4.1.02,10.03,8.011,16]octadeca-2(10),3(8),4,6-tetraen-5-olate

C20H24N2O2 — CID 71528789

IUPAC(1R,11S,14E,18R)-14-ethylidene-18-(hydroxymethyl)-16-methyl-9-aza-16-azoniapentacyclo[11.4.1.02,10.03,8.011,16]octadeca-2(10),3(8),4,6-tetraen-5-olate
SMILESC/C=C1/C[N+]2(C)C[C@H]3c4c([nH]c5ccc([O-])cc45)[C@@H]2CC1[C@H]3CO
InChIInChI=1S/C20H24N2O2/c1-3-11-8-22(2)9-15-16(10-23)13(11)7-18(22)20-19(15)14-6-12(24)4-5-17(14)21-20/h3-6,13,15-16,18,21,23H,7-10H2,1-2H3/b11-3-/t13?,15-,16-,18+,22?/m1/s1
InChIKeyAMAWDDBSCFRSFM-WRIDYMABSA-N
MW324.42 g/mol
LogP2.41
Rot. Bonds1

About (1R,11S,14E,18R)-14-ethylidene-18-(hydroxymethyl)-16-methyl-9-aza-16-azoniapentacyclo[11.4.1.02,10.03,8.011,16]octadeca-2(10),3(8),4,6-tetraen-5-olate

(1R,11S,14E,18R)-14-ethylidene-18-(hydroxymethyl)-16-methyl-9-aza-16-azoniapentacyclo[11.4.1.02,10.03,8.011,16]octadeca-2(10),3(8),4,6-tetraen-5-olate (PubChem CID 71528789) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (1R,11S,14E,18R)-14-ethylidene-18-(hydroxymethyl)-16-methyl-9-aza-16-azoniapentacyclo[11.4.1.02,10.03,8.011,16]octadeca-2(10),3(8),4,6-tetraen-5-olate.

Molecular Properties

Compound Name(1R,11S,14E,18R)-14-ethylidene-18-(hydroxymethyl)-16-methyl-9-aza-16-azoniapentacyclo[11.4.1.02,10.03,8.011,16]octadeca-2(10),3(8),4,6-tetraen-5-olate
PubChem CID71528789
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(1R,11S,14E,18R)-14-ethylidene-18-(hydroxymethyl)-16-methyl-9-aza-16-azoniapentacyclo[11.4.1.02,10.03,8.011,16]octadeca-2(10),3(8),4,6-tetraen-5-olate
SMILESC/C=C1/C[N+]2(C)C[C@H]3c4c([nH]c5ccc([O-])cc45)[C@@H]2CC1[C@H]3CO
InChIInChI=1S/C20H24N2O2/c1-3-11-8-22(2)9-15-16(10-23)13(11)7-18(22)20-19(15)14-6-12(24)4-5-17(14)21-20/h3-6,13,15-16,18,21,23H,7-10H2,1-2H3/b11-3-/t13?,15-,16-,18+,22?/m1/s1
InChIKeyAMAWDDBSCFRSFM-WRIDYMABSA-N
XLogP2.41
TPSA59.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1R,11S,14E,18R)-14-ethylidene-18-(hydroxymethyl)-16-methyl-9-aza-16-azoniapentacyclo[11.4.1.02,10.03,8.011,16]octadeca-2(10),3(8),4,6-tetraen-5-olate with MolForge

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Related Compounds

(1S,12S,13R,14S,15E,17S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
CID 124934917
[(15E)-15-ethylidene-7-methoxy-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
CID 23789036
[(1R,12R,13R,14S,15E)-15-ethylidene-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
CID 18389359
(11R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-11-ol
CID 102334555
(1S,15Z)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
CID 51346118
(12S,14S)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
CID 6398567
[(11R,13Z,14R,16R,18S)-13-ethylidene-11-methyl-1-aza-11-azoniapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraen-18-yl]methanol
CID 163184340
[(15E)-15-ethylidene-7-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
CID 5373516
[(10R,11R,12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
CID 154809049
[(1S,13S,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
CID 175754476
[17-(chloromethyl)-15-ethylidene-3-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
CID 162831005
[(1S,12S,14R,15E)-15-ethylidene-6-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
CID 20840023

Frequently Asked Questions

What is the IUPAC name of (1R,11S,14E,18R)-14-ethylidene-18-(hydroxymethyl)-16-methyl-9-aza-16-azoniapentacyclo[11.4.1.02,10.03,8.011,16]octadeca-2(10),3(8),4,6-tetraen-5-olate?
The IUPAC name of (1R,11S,14E,18R)-14-ethylidene-18-(hydroxymethyl)-16-methyl-9-aza-16-azoniapentacyclo[11.4.1.02,10.03,8.011,16]octadeca-2(10),3(8),4,6-tetraen-5-olate (CID 71528789) is (1R,11S,14E,18R)-14-ethylidene-18-(hydroxymethyl)-16-methyl-9-aza-16-azoniapentacyclo[11.4.1.02,10.03,8.011,16]octadeca-2(10),3(8),4,6-tetraen-5-olate.
What is the SMILES notation for (1R,11S,14E,18R)-14-ethylidene-18-(hydroxymethyl)-16-methyl-9-aza-16-azoniapentacyclo[11.4.1.02,10.03,8.011,16]octadeca-2(10),3(8),4,6-tetraen-5-olate?
The canonical SMILES for (1R,11S,14E,18R)-14-ethylidene-18-(hydroxymethyl)-16-methyl-9-aza-16-azoniapentacyclo[11.4.1.02,10.03,8.011,16]octadeca-2(10),3(8),4,6-tetraen-5-olate is C/C=C1/C[N+]2(C)C[C@H]3c4c([nH]c5ccc([O-])cc45)[C@@H]2CC1[C@H]3CO.
What is the InChIKey of (1R,11S,14E,18R)-14-ethylidene-18-(hydroxymethyl)-16-methyl-9-aza-16-azoniapentacyclo[11.4.1.02,10.03,8.011,16]octadeca-2(10),3(8),4,6-tetraen-5-olate?
The InChIKey is AMAWDDBSCFRSFM-WRIDYMABSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-3-11-8-22(2)9-15-16(10-23)13(11)7-18(22)20-19(15)14-6-12(24)4-5-17(14)21-20/h3-6,13,15-16,18,21,23H,7-10H2,1-2H3/b11-3-/t13?,15-,16-,18+,22?/m1/s1.
What are the key properties of (1R,11S,14E,18R)-14-ethylidene-18-(hydroxymethyl)-16-methyl-9-aza-16-azoniapentacyclo[11.4.1.02,10.03,8.011,16]octadeca-2(10),3(8),4,6-tetraen-5-olate?
(1R,11S,14E,18R)-14-ethylidene-18-(hydroxymethyl)-16-methyl-9-aza-16-azoniapentacyclo[11.4.1.02,10.03,8.011,16]octadeca-2(10),3(8),4,6-tetraen-5-olate has a molecular weight of 324.42 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,14E,18R)-14-ethylidene-18-(hydroxymethyl)-16-methyl-9-aza-16-azoniapentacyclo[11.4.1.02,10.03,8.011,16]octadeca-2(10),3(8),4,6-tetraen-5-olate is sourced from PubChem (CID 71528789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).