15-(1-cycloundecylcyclohexadecyl)-20-(iodomethyl)tricyclo[13.5.1.116,20]docosan-16-amine

C50H92IN — CID 166996193

IUPAC15-(1-cycloundecylcyclohexadecyl)-20-(iodomethyl)tricyclo[13.5.1.116,20]docosan-16-amine
SMILESNC12CCCC(CI)(C1)C1CCCCCCCCCCCCCC2(C2(C3CCCCCCCCCC3)CCCCCCCCCCCCCCC2)C1
InChIInChI=1S/C50H92IN/c51-44-47-37-33-41-50(52,43-47)49(40-32-26-20-14-8-4-5-9-17-23-29-36-46(47)42-49)48(45-34-27-21-15-10-11-16-22-28-35-45)38-30-24-18-12-6-2-1-3-7-13-19-25-31-39-48/h45-46H,1-44,52H2
InChIKeyMSODQIVWZBRJNI-UHFFFAOYSA-N
MW834.20 g/mol
LogP17.15
Rot. Bonds3

About 15-(1-cycloundecylcyclohexadecyl)-20-(iodomethyl)tricyclo[13.5.1.116,20]docosan-16-amine

15-(1-cycloundecylcyclohexadecyl)-20-(iodomethyl)tricyclo[13.5.1.116,20]docosan-16-amine (PubChem CID 166996193) has the molecular formula C50H92IN and a molecular weight of 834.20 g/mol. Its IUPAC name is 15-(1-cycloundecylcyclohexadecyl)-20-(iodomethyl)tricyclo[13.5.1.116,20]docosan-16-amine.

Molecular Properties

Compound Name15-(1-cycloundecylcyclohexadecyl)-20-(iodomethyl)tricyclo[13.5.1.116,20]docosan-16-amine
PubChem CID166996193
Molecular FormulaC50H92IN
Molecular Weight834.20 g/mol
Exact Mass833.63
IUPAC Name15-(1-cycloundecylcyclohexadecyl)-20-(iodomethyl)tricyclo[13.5.1.116,20]docosan-16-amine
SMILESNC12CCCC(CI)(C1)C1CCCCCCCCCCCCCC2(C2(C3CCCCCCCCCC3)CCCCCCCCCCCCCCC2)C1
InChIInChI=1S/C50H92IN/c51-44-47-37-33-41-50(52,43-47)49(40-32-26-20-14-8-4-5-9-17-23-29-36-46(47)42-49)48(45-34-27-21-15-10-11-16-22-28-35-45)38-30-24-18-12-6-2-1-3-7-13-19-25-31-39-48/h45-46H,1-44,52H2
InChIKeyMSODQIVWZBRJNI-UHFFFAOYSA-N
XLogP17.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.20
LogP ≤ 517.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 15-(1-cycloundecylcyclohexadecyl)-20-(iodomethyl)tricyclo[13.5.1.116,20]docosan-16-amine?
The IUPAC name of 15-(1-cycloundecylcyclohexadecyl)-20-(iodomethyl)tricyclo[13.5.1.116,20]docosan-16-amine (CID 166996193) is 15-(1-cycloundecylcyclohexadecyl)-20-(iodomethyl)tricyclo[13.5.1.116,20]docosan-16-amine.
What is the SMILES notation for 15-(1-cycloundecylcyclohexadecyl)-20-(iodomethyl)tricyclo[13.5.1.116,20]docosan-16-amine?
The canonical SMILES for 15-(1-cycloundecylcyclohexadecyl)-20-(iodomethyl)tricyclo[13.5.1.116,20]docosan-16-amine is NC12CCCC(CI)(C1)C1CCCCCCCCCCCCCC2(C2(C3CCCCCCCCCC3)CCCCCCCCCCCCCCC2)C1.
What is the InChIKey of 15-(1-cycloundecylcyclohexadecyl)-20-(iodomethyl)tricyclo[13.5.1.116,20]docosan-16-amine?
The InChIKey is MSODQIVWZBRJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H92IN/c51-44-47-37-33-41-50(52,43-47)49(40-32-26-20-14-8-4-5-9-17-23-29-36-46(47)42-49)48(45-34-27-21-15-10-11-16-22-28-35-45)38-30-24-18-12-6-2-1-3-7-13-19-25-31-39-48/h45-46H,1-44,52H2.
What are the key properties of 15-(1-cycloundecylcyclohexadecyl)-20-(iodomethyl)tricyclo[13.5.1.116,20]docosan-16-amine?
15-(1-cycloundecylcyclohexadecyl)-20-(iodomethyl)tricyclo[13.5.1.116,20]docosan-16-amine has a molecular weight of 834.20 g/mol, XLogP of 17.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(1-cycloundecylcyclohexadecyl)-20-(iodomethyl)tricyclo[13.5.1.116,20]docosan-16-amine is sourced from PubChem (CID 166996193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).