(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 4-tert-butylcyclohexane-1-carboxylate iodide

C29H37ClINO3 — CID 53261270

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 4-tert-butylcyclohexane-1-carboxylate iodide
SMILESCC(C)(C)C1CCC(C(=O)OC[N+]2(C)CC3c4ccccc4Oc4ccc(Cl)cc4C3C2)CC1.[I-]
InChIInChI=1S/C29H37ClNO3.HI/c1-29(2,3)20-11-9-19(10-12-20)28(32)33-18-31(4)16-24-22-7-5-6-8-26(22)34-27-14-13-21(30)15-23(27)25(24)17-31;/h5-8,13-15,19-20,24-25H,9-12,16-18H2,1-4H3;1H/q+1;/p-1
InChIKeyYFJPETZHWWAGOR-UHFFFAOYSA-M
MW609.98 g/mol
LogP4.13
Rot. Bonds3

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 4-tert-butylcyclohexane-1-carboxylate iodide

(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 4-tert-butylcyclohexane-1-carboxylate iodide (PubChem CID 53261270) has the molecular formula C29H37ClINO3 and a molecular weight of 609.98 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 4-tert-butylcyclohexane-1-carboxylate iodide.

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 4-tert-butylcyclohexane-1-carboxylate iodide
PubChem CID53261270
Molecular FormulaC29H37ClINO3
Molecular Weight609.98 g/mol
Exact Mass609.15
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 4-tert-butylcyclohexane-1-carboxylate iodide
SMILESCC(C)(C)C1CCC(C(=O)OC[N+]2(C)CC3c4ccccc4Oc4ccc(Cl)cc4C3C2)CC1.[I-]
InChIInChI=1S/C29H37ClNO3.HI/c1-29(2,3)20-11-9-19(10-12-20)28(32)33-18-31(4)16-24-22-7-5-6-8-26(22)34-27-14-13-21(30)15-23(27)25(24)17-31;/h5-8,13-15,19-20,24-25H,9-12,16-18H2,1-4H3;1H/q+1;/p-1
InChIKeyYFJPETZHWWAGOR-UHFFFAOYSA-M
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.98
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 4-tert-butylcyclohexane-1-carboxylate iodide 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 4-tert-butylcyclohexane-1-carboxylate iodide?
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 4-tert-butylcyclohexane-1-carboxylate iodide (CID 53261270) 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 4-tert-butylcyclohexane-1-carboxylate iodide.
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 4-tert-butylcyclohexane-1-carboxylate iodide?
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 4-tert-butylcyclohexane-1-carboxylate iodide is CC(C)(C)C1CCC(C(=O)OC[N+]2(C)CC3c4ccccc4Oc4ccc(Cl)cc4C3C2)CC1.[I-].
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 4-tert-butylcyclohexane-1-carboxylate iodide?
The InChIKey is YFJPETZHWWAGOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H37ClNO3.HI/c1-29(2,3)20-11-9-19(10-12-20)28(32)33-18-31(4)16-24-22-7-5-6-8-26(22)34-27-14-13-21(30)15-23(27)25(24)17-31;/h5-8,13-15,19-20,24-25H,9-12,16-18H2,1-4H3;1H/q+1;/p-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 4-tert-butylcyclohexane-1-carboxylate iodide?
(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 4-tert-butylcyclohexane-1-carboxylate iodide has a molecular weight of 609.98 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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 4-tert-butylcyclohexane-1-carboxylate iodide is sourced from PubChem (CID 53261270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).