[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

C21H26ClN2O+ — CID 162831005

IUPAC[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
SMILESCC=C1C[N+]2(CCl)C3CC1C(CO)C2Cc1c3n(C)c2ccccc12
InChIInChI=1S/C21H26ClN2O/c1-3-13-10-24(12-22)19-9-16-14-6-4-5-7-18(14)23(2)21(16)20(24)8-15(13)17(19)11-25/h3-7,15,17,19-20,25H,8-12H2,1-2H3/q+1
InChIKeyUIEKHYIYGGOXQK-UHFFFAOYSA-N
MW357.91 g/mol
LogP3.75
Rot. Bonds2

About [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

[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 (PubChem CID 162831005) has the molecular formula C21H26ClN2O+ and a molecular weight of 357.91 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162831005
Molecular FormulaC21H26ClN2O+
Molecular Weight357.91 g/mol
Exact Mass357.17
IUPAC Name[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
SMILESCC=C1C[N+]2(CCl)C3CC1C(CO)C2Cc1c3n(C)c2ccccc12
InChIInChI=1S/C21H26ClN2O/c1-3-13-10-24(12-22)19-9-16-14-6-4-5-7-18(14)23(2)21(16)20(24)8-15(13)17(19)11-25/h3-7,15,17,19-20,25H,8-12H2,1-2H3/q+1
InChIKeyUIEKHYIYGGOXQK-UHFFFAOYSA-N
XLogP3.75
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.91
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(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,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
(1,9-dimethyl-1,2,3,4-tetrahydrocarbazol-3-yl)methanol
CID 142650325
(1R,12S,15R)-3-methyl-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-15-ol
CID 155294428
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
(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
[(1S,12S,13R,16S,17S,18S)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methanol
CID 163017816
1-ethyl-9-methyl-3-phenyl-3,4-dihydro-1H-pyrano[3,4-b]indole
CID 102529877
[(1R,2R,5S,13S,16E,17R,18R,19S,25S,26R,28R)-16-ethylidene-5,11,30,39-tetramethyl-4,6-dioxa-11,14,30,39-tetrazaundecacyclo[26.10.1.113,17.02,26.05,25.07,23.010,22.012,21.014,19.029,37.031,36]tetraconta-7(23),8,10(22),12(21),29(37),31,33,35-octaen-18-yl]methanol
CID 163041143
methyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate
CID 5383331
(5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one
CID 102045941
(9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl)methanol
CID 140999060

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC=C1C[N+]2(CCl)C3CC1C(CO)C2Cc1c3n(C)c2ccccc12.
What is the InChIKey of [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?
The InChIKey is UIEKHYIYGGOXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN2O/c1-3-13-10-24(12-22)19-9-16-14-6-4-5-7-18(14)23(2)21(16)20(24)8-15(13)17(19)11-25/h3-7,15,17,19-20,25H,8-12H2,1-2H3/q+1.
What are the key properties of [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?
[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 has a molecular weight of 357.91 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162831005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).