(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 5-[4-(acetyloxymethyl)-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-10-yl]-2-propylpentanoate

C46H52Cl2N2O6+2 — CID 123900444

IUPAC(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 5-[4-(acetyloxymethyl)-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-10-yl]-2-propylpentanoate
SMILESCCCC(CCCc1cc2c(cc1Cl)C1C[N+](C)(COC(C)=O)CC1c1ccccc1O2)C(=O)OC[N+]1(C)CC2c3ccccc3Oc3ccc(Cl)cc3C2C1
InChIInChI=1S/C46H52Cl2N2O6/c1-5-11-30(46(52)54-28-50(4)24-37-33-14-6-8-16-42(33)55-44-19-18-32(47)21-35(44)39(37)25-50)12-10-13-31-20-45-36(22-41(31)48)40-26-49(3,27-53-29(2)51)23-38(40)34-15-7-9-17-43(34)56-45/h6-9,14-22,30,37-40H,5,10-13,23-28H2,1-4H3/q+2
InChIKeyFATNNHIPKBVIKH-UHFFFAOYSA-N
MW799.84 g/mol
LogP10.32
Rot. Bonds11

About (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 5-[4-(acetyloxymethyl)-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-10-yl]-2-propylpentanoate

(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 5-[4-(acetyloxymethyl)-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-10-yl]-2-propylpentanoate (PubChem CID 123900444) has the molecular formula C46H52Cl2N2O6+2 and a molecular weight of 799.84 g/mol. Its IUPAC name is (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 5-[4-(acetyloxymethyl)-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-10-yl]-2-propylpentanoate.

Molecular Properties

Compound Name(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 5-[4-(acetyloxymethyl)-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-10-yl]-2-propylpentanoate
PubChem CID123900444
Molecular FormulaC46H52Cl2N2O6+2
Molecular Weight799.84 g/mol
Exact Mass798.32
IUPAC Name(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 5-[4-(acetyloxymethyl)-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-10-yl]-2-propylpentanoate
SMILESCCCC(CCCc1cc2c(cc1Cl)C1C[N+](C)(COC(C)=O)CC1c1ccccc1O2)C(=O)OC[N+]1(C)CC2c3ccccc3Oc3ccc(Cl)cc3C2C1
InChIInChI=1S/C46H52Cl2N2O6/c1-5-11-30(46(52)54-28-50(4)24-37-33-14-6-8-16-42(33)55-44-19-18-32(47)21-35(44)39(37)25-50)12-10-13-31-20-45-36(22-41(31)48)40-26-49(3,27-53-29(2)51)23-38(40)34-15-7-9-17-43(34)56-45/h6-9,14-22,30,37-40H,5,10-13,23-28H2,1-4H3/q+2
InChIKeyFATNNHIPKBVIKH-UHFFFAOYSA-N
XLogP10.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.84
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 5-[4-(acetyloxymethyl)-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-10-yl]-2-propylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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 5-[4-(acetyloxymethyl)-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-10-yl]-2-propylpentanoate?
The IUPAC name of (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 5-[4-(acetyloxymethyl)-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-10-yl]-2-propylpentanoate (CID 123900444) is (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 5-[4-(acetyloxymethyl)-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-10-yl]-2-propylpentanoate.
What is the SMILES notation for (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 5-[4-(acetyloxymethyl)-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-10-yl]-2-propylpentanoate?
The canonical SMILES for (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 5-[4-(acetyloxymethyl)-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-10-yl]-2-propylpentanoate is CCCC(CCCc1cc2c(cc1Cl)C1C[N+](C)(COC(C)=O)CC1c1ccccc1O2)C(=O)OC[N+]1(C)CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.
What is the InChIKey of (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 5-[4-(acetyloxymethyl)-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-10-yl]-2-propylpentanoate?
The InChIKey is FATNNHIPKBVIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52Cl2N2O6/c1-5-11-30(46(52)54-28-50(4)24-37-33-14-6-8-16-42(33)55-44-19-18-32(47)21-35(44)39(37)25-50)12-10-13-31-20-45-36(22-41(31)48)40-26-49(3,27-53-29(2)51)23-38(40)34-15-7-9-17-43(34)56-45/h6-9,14-22,30,37-40H,5,10-13,23-28H2,1-4H3/q+2.
What are the key properties of (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 5-[4-(acetyloxymethyl)-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-10-yl]-2-propylpentanoate?
(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 5-[4-(acetyloxymethyl)-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-10-yl]-2-propylpentanoate has a molecular weight of 799.84 g/mol, XLogP of 10.32, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 5-[4-(acetyloxymethyl)-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-10-yl]-2-propylpentanoate is sourced from PubChem (CID 123900444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).