[(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

C20H25N2O+ — CID 18389359

IUPAC[(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
SMILESC/C=C1/C[N+]2(C)[C@@H]3C[C@H]1[C@@H](CO)[C@H]2Cc1c3[nH]c2ccccc12
InChIInChI=1S/C20H25N2O/c1-3-12-10-22(2)18-9-15-13-6-4-5-7-17(13)21-20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,21,23H,8-11H2,1-2H3/q+1/b12-3-/t14-,16-,18-,19-,22?/m1/s1
InChIKeyKRTATNOTKFNEFT-HWPWTYFZSA-N
MW309.43 g/mol
LogP3.17
Rot. Bonds1

About [(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

[(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 (PubChem CID 18389359) has the molecular formula C20H25N2O+ and a molecular weight of 309.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID18389359
Molecular FormulaC20H25N2O+
Molecular Weight309.43 g/mol
Exact Mass309.20
IUPAC Name[(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
SMILESC/C=C1/C[N+]2(C)[C@@H]3C[C@H]1[C@@H](CO)[C@H]2Cc1c3[nH]c2ccccc12
InChIInChI=1S/C20H25N2O/c1-3-12-10-22(2)18-9-15-13-6-4-5-7-17(13)21-20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,21,23H,8-11H2,1-2H3/q+1/b12-3-/t14-,16-,18-,19-,22?/m1/s1
InChIKeyKRTATNOTKFNEFT-HWPWTYFZSA-N
XLogP3.17
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}

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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
[(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,14R,15E,18R)-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-one
CID 163015309
(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
(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
ethyl (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-dimethyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
CID 102357237
(1R,12S,13S,14S,15Z)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-1-ol
CID 163190977
[(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
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C1/C[N+]2(C)[C@@H]3C[C@H]1[C@@H](CO)[C@H]2Cc1c3[nH]c2ccccc12.
What is the InChIKey of [(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?
The InChIKey is KRTATNOTKFNEFT-HWPWTYFZSA-N. The full InChI is InChI=1S/C20H25N2O/c1-3-12-10-22(2)18-9-15-13-6-4-5-7-17(13)21-20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,21,23H,8-11H2,1-2H3/q+1/b12-3-/t14-,16-,18-,19-,22?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 309.43 g/mol, XLogP of 3.17, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 18389359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).