4-henicosyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione

C35H67NO4 — CID 101326459

IUPAC4-henicosyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione
SMILESCCCCCCCCCCCCCCCCCCCCCN1CCOC(=O)CCCCCCCCC(=O)OCC1
InChIInChI=1S/C35H67NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-36-30-32-39-34(37)27-24-21-18-19-22-25-28-35(38)40-33-31-36/h2-33H2,1H3
InChIKeyHQKKFVSBYPWDQR-UHFFFAOYSA-N
MW565.92 g/mol
LogP9.94
Rot. Bonds20

About 4-henicosyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione

4-henicosyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione (PubChem CID 101326459) has the molecular formula C35H67NO4 and a molecular weight of 565.92 g/mol. Its IUPAC name is 4-henicosyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione.

Molecular Properties

Compound Name4-henicosyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione
PubChem CID101326459
Molecular FormulaC35H67NO4
Molecular Weight565.92 g/mol
Exact Mass565.51
IUPAC Name4-henicosyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione
SMILESCCCCCCCCCCCCCCCCCCCCCN1CCOC(=O)CCCCCCCCC(=O)OCC1
InChIInChI=1S/C35H67NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-36-30-32-39-34(37)27-24-21-18-19-22-25-28-35(38)40-33-31-36/h2-33H2,1H3
InChIKeyHQKKFVSBYPWDQR-UHFFFAOYSA-N
XLogP9.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.92
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-pentadecyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione
CID 101326453
4-nonadecyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione
CID 101326457
4-propyl-1,4-oxazepan-7-one
CID 66780385
7-tetradecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione
CID 153490463
oxepan-2-one;1-undecoxyundecane
CID 174792419
3-morpholin-4-ylpropan-1-amine;oxepan-2-one
CID 86743370
7-heptadecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione;oxovanadium
CID 153490416
1-pentadecylpiperidin-4-one
CID 10267366
4-hexylmorpholine
CID 3614751
1-decylpiperidine
CID 4649960
1-dodecylazepane
CID 3366129
1-octylazonane
CID 20533821

Frequently Asked Questions

What is the IUPAC name of 4-henicosyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione?
The IUPAC name of 4-henicosyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione (CID 101326459) is 4-henicosyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione.
What is the SMILES notation for 4-henicosyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione?
The canonical SMILES for 4-henicosyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione is CCCCCCCCCCCCCCCCCCCCCN1CCOC(=O)CCCCCCCCC(=O)OCC1.
What is the InChIKey of 4-henicosyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione?
The InChIKey is HQKKFVSBYPWDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H67NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-36-30-32-39-34(37)27-24-21-18-19-22-25-28-35(38)40-33-31-36/h2-33H2,1H3.
What are the key properties of 4-henicosyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione?
4-henicosyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione has a molecular weight of 565.92 g/mol, XLogP of 9.94, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-henicosyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione is sourced from PubChem (CID 101326459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).