[(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol

C18H19ClNO2+ — CID 58356879

IUPAC[(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol
SMILESC[N+]1(CO)C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1
InChIInChI=1S/C18H19ClNO2/c1-20(11-21)9-15-13-4-2-3-5-17(13)22-18-7-6-12(19)8-14(18)16(15)10-20/h2-8,15-16,21H,9-11H2,1H3/q+1/t15-,16-,20?/m1/s1
InChIKeyZCBFZEPYQPLBPG-KFKFVUQKSA-N
MW316.81 g/mol
LogP3.72
Rot. Bonds1

About [(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol

[(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol (PubChem CID 58356879) has the molecular formula C18H19ClNO2+ and a molecular weight of 316.81 g/mol. Its IUPAC name is [(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol.

Molecular Properties

Compound Name[(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol
PubChem CID58356879
Molecular FormulaC18H19ClNO2+
Molecular Weight316.81 g/mol
Exact Mass316.11
IUPAC Name[(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol
SMILESC[N+]1(CO)C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1
InChIInChI=1S/C18H19ClNO2/c1-20(11-21)9-15-13-4-2-3-5-17(13)22-18-7-6-12(19)8-14(18)16(15)10-20/h2-8,15-16,21H,9-11H2,1H3/q+1/t15-,16-,20?/m1/s1
InChIKeyZCBFZEPYQPLBPG-KFKFVUQKSA-N
XLogP3.72
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol?
The IUPAC name of [(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol (CID 58356879) is [(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol.
What is the SMILES notation for [(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol?
The canonical SMILES for [(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol is C[N+]1(CO)C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1.
What is the InChIKey of [(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol?
The InChIKey is ZCBFZEPYQPLBPG-KFKFVUQKSA-N. The full InChI is InChI=1S/C18H19ClNO2/c1-20(11-21)9-15-13-4-2-3-5-17(13)22-18-7-6-12(19)8-14(18)16(15)10-20/h2-8,15-16,21H,9-11H2,1H3/q+1/t15-,16-,20?/m1/s1.
What are the key properties of [(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol?
[(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol has a molecular weight of 316.81 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol is sourced from PubChem (CID 58356879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).