[(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]methyl 2,2-dimethyltetradecanoate

C34H49ClNO3+ — CID 53261268

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]methyl 2,2-dimethyltetradecanoate
SMILESCCCCCCCCCCCCC(C)(C)C(=O)OC[N+]1(C)C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1
InChIInChI=1S/C34H49ClNO3/c1-5-6-7-8-9-10-11-12-13-16-21-34(2,3)33(37)38-25-36(4)23-29-27-17-14-15-18-31(27)39-32-20-19-26(35)22-28(32)30(29)24-36/h14-15,17-20,22,29-30H,5-13,16,21,23-25H2,1-4H3/q+1/t29-,30-,36?/m1/s1
InChIKeyDTHVLGVRVPFYKV-QTHLJSQGSA-N
MW555.22 g/mol
LogP9.61
Rot. Bonds14

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]methyl 2,2-dimethyltetradecanoate

[(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]methyl 2,2-dimethyltetradecanoate (PubChem CID 53261268) has the molecular formula C34H49ClNO3+ and a molecular weight of 555.22 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]methyl 2,2-dimethyltetradecanoate.

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]methyl 2,2-dimethyltetradecanoate
PubChem CID53261268
Molecular FormulaC34H49ClNO3+
Molecular Weight555.22 g/mol
Exact Mass554.34
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]methyl 2,2-dimethyltetradecanoate
SMILESCCCCCCCCCCCCC(C)(C)C(=O)OC[N+]1(C)C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1
InChIInChI=1S/C34H49ClNO3/c1-5-6-7-8-9-10-11-12-13-16-21-34(2,3)33(37)38-25-36(4)23-29-27-17-14-15-18-31(27)39-32-20-19-26(35)22-28(32)30(29)24-36/h14-15,17-20,22,29-30H,5-13,16,21,23-25H2,1-4H3/q+1/t29-,30-,36?/m1/s1
InChIKeyDTHVLGVRVPFYKV-QTHLJSQGSA-N
XLogP9.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.22
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]methyl 2,2-dimethyltetradecanoate 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]methyl 2,2-dimethyltetradecanoate?
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]methyl 2,2-dimethyltetradecanoate (CID 53261268) 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]methyl 2,2-dimethyltetradecanoate.
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]methyl 2,2-dimethyltetradecanoate?
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]methyl 2,2-dimethyltetradecanoate is CCCCCCCCCCCCC(C)(C)C(=O)OC[N+]1(C)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]methyl 2,2-dimethyltetradecanoate?
The InChIKey is DTHVLGVRVPFYKV-QTHLJSQGSA-N. The full InChI is InChI=1S/C34H49ClNO3/c1-5-6-7-8-9-10-11-12-13-16-21-34(2,3)33(37)38-25-36(4)23-29-27-17-14-15-18-31(27)39-32-20-19-26(35)22-28(32)30(29)24-36/h14-15,17-20,22,29-30H,5-13,16,21,23-25H2,1-4H3/q+1/t29-,30-,36?/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]methyl 2,2-dimethyltetradecanoate?
[(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]methyl 2,2-dimethyltetradecanoate has a molecular weight of 555.22 g/mol, XLogP of 9.61, 14 rotatable bonds, 0 hydrogen bond donors, and 3 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]methyl 2,2-dimethyltetradecanoate is sourced from PubChem (CID 53261268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).