6-hexadecyl-1,2,3,7,8,8a-hexahydrocyclohepta[b]pyrrole

C25H45N — CID 175622378

IUPAC6-hexadecyl-1,2,3,7,8,8a-hexahydrocyclohepta[b]pyrrole
SMILESCCCCCCCCCCCCCCCCC1=CC=C2CCNC2CC1
InChIInChI=1S/C25H45N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17-19-24-21-22-26-25(24)20-18-23/h17,19,25-26H,2-16,18,20-22H2,1H3
InChIKeyJFGHFUZSWQXTJW-UHFFFAOYSA-N
MW359.64 g/mol
LogP7.87
Rot. Bonds15

About 6-hexadecyl-1,2,3,7,8,8a-hexahydrocyclohepta[b]pyrrole

6-hexadecyl-1,2,3,7,8,8a-hexahydrocyclohepta[b]pyrrole (PubChem CID 175622378) has the molecular formula C25H45N and a molecular weight of 359.64 g/mol. Its IUPAC name is 6-hexadecyl-1,2,3,7,8,8a-hexahydrocyclohepta[b]pyrrole.

Molecular Properties

Compound Name6-hexadecyl-1,2,3,7,8,8a-hexahydrocyclohepta[b]pyrrole
PubChem CID175622378
Molecular FormulaC25H45N
Molecular Weight359.64 g/mol
Exact Mass359.36
IUPAC Name6-hexadecyl-1,2,3,7,8,8a-hexahydrocyclohepta[b]pyrrole
SMILESCCCCCCCCCCCCCCCCC1=CC=C2CCNC2CC1
InChIInChI=1S/C25H45N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17-19-24-21-22-26-25(24)20-18-23/h17,19,25-26H,2-16,18,20-22H2,1H3
InChIKeyJFGHFUZSWQXTJW-UHFFFAOYSA-N
XLogP7.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.64
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hexadecyl-1,2,3,7,8,8a-hexahydrocyclohepta[b]pyrrole?
The IUPAC name of 6-hexadecyl-1,2,3,7,8,8a-hexahydrocyclohepta[b]pyrrole (CID 175622378) is 6-hexadecyl-1,2,3,7,8,8a-hexahydrocyclohepta[b]pyrrole.
What is the SMILES notation for 6-hexadecyl-1,2,3,7,8,8a-hexahydrocyclohepta[b]pyrrole?
The canonical SMILES for 6-hexadecyl-1,2,3,7,8,8a-hexahydrocyclohepta[b]pyrrole is CCCCCCCCCCCCCCCCC1=CC=C2CCNC2CC1.
What is the InChIKey of 6-hexadecyl-1,2,3,7,8,8a-hexahydrocyclohepta[b]pyrrole?
The InChIKey is JFGHFUZSWQXTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17-19-24-21-22-26-25(24)20-18-23/h17,19,25-26H,2-16,18,20-22H2,1H3.
What are the key properties of 6-hexadecyl-1,2,3,7,8,8a-hexahydrocyclohepta[b]pyrrole?
6-hexadecyl-1,2,3,7,8,8a-hexahydrocyclohepta[b]pyrrole has a molecular weight of 359.64 g/mol, XLogP of 7.87, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexadecyl-1,2,3,7,8,8a-hexahydrocyclohepta[b]pyrrole is sourced from PubChem (CID 175622378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).