(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 pentan-3-yl carbonate

C24H29ClNO4+ — CID 53261279

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 pentan-3-yl carbonate
SMILESCCC(CC)OC(=O)OC[N+]1(C)CC2c3ccccc3Oc3ccc(Cl)cc3C2C1
InChIInChI=1S/C24H29ClNO4/c1-4-17(5-2)29-24(27)28-15-26(3)13-20-18-8-6-7-9-22(18)30-23-11-10-16(25)12-19(23)21(20)14-26/h6-12,17,20-21H,4-5,13-15H2,1-3H3/q+1
InChIKeyCZDLAIVXIJUBDA-UHFFFAOYSA-N
MW430.95 g/mol
LogP6.07
Rot. Bonds5

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 pentan-3-yl carbonate

(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 pentan-3-yl carbonate (PubChem CID 53261279) has the molecular formula C24H29ClNO4+ and a molecular weight of 430.95 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 pentan-3-yl carbonate.

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 pentan-3-yl carbonate
PubChem CID53261279
Molecular FormulaC24H29ClNO4+
Molecular Weight430.95 g/mol
Exact Mass430.18
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 pentan-3-yl carbonate
SMILESCCC(CC)OC(=O)OC[N+]1(C)CC2c3ccccc3Oc3ccc(Cl)cc3C2C1
InChIInChI=1S/C24H29ClNO4/c1-4-17(5-2)29-24(27)28-15-26(3)13-20-18-8-6-7-9-22(18)30-23-11-10-16(25)12-19(23)21(20)14-26/h6-12,17,20-21H,4-5,13-15H2,1-3H3/q+1
InChIKeyCZDLAIVXIJUBDA-UHFFFAOYSA-N
XLogP6.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.95
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 pentan-3-yl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 pentan-3-yl carbonate?
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 pentan-3-yl carbonate (CID 53261279) 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 pentan-3-yl carbonate.
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 pentan-3-yl carbonate?
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 pentan-3-yl carbonate is CCC(CC)OC(=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 pentan-3-yl carbonate?
The InChIKey is CZDLAIVXIJUBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClNO4/c1-4-17(5-2)29-24(27)28-15-26(3)13-20-18-8-6-7-9-22(18)30-23-11-10-16(25)12-19(23)21(20)14-26/h6-12,17,20-21H,4-5,13-15H2,1-3H3/q+1.
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 pentan-3-yl carbonate?
(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 pentan-3-yl carbonate has a molecular weight of 430.95 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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 pentan-3-yl carbonate is sourced from PubChem (CID 53261279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).