4,11-dibutyl-25-[2-(dimethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione

C45H87NO4 — CID 166667941

IUPAC4,11-dibutyl-25-[2-(dimethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione
SMILESCCCCC1CCCCCCC(CCCC)CC(=O)OCCCCCCCCCCC(CCN(C)C)CCCCCCCCCCOC(=O)C1
InChIInChI=1S/C45H87NO4/c1-5-7-29-42-33-25-19-20-26-34-43(30-8-6-2)40-45(48)50-38-28-22-16-12-10-14-18-24-32-41(35-36-46(3)4)31-23-17-13-9-11-15-21-27-37-49-44(47)39-42/h41-43H,5-40H2,1-4H3
InChIKeyVCPNDXCYZDCKPN-UHFFFAOYSA-N
MW706.19 g/mol
LogP13.41
Rot. Bonds9

About 4,11-dibutyl-25-[2-(dimethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione

4,11-dibutyl-25-[2-(dimethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione (PubChem CID 166667941) has the molecular formula C45H87NO4 and a molecular weight of 706.19 g/mol. Its IUPAC name is 4,11-dibutyl-25-[2-(dimethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione.

Molecular Properties

Compound Name4,11-dibutyl-25-[2-(dimethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione
PubChem CID166667941
Molecular FormulaC45H87NO4
Molecular Weight706.19 g/mol
Exact Mass705.66
IUPAC Name4,11-dibutyl-25-[2-(dimethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione
SMILESCCCCC1CCCCCCC(CCCC)CC(=O)OCCCCCCCCCCC(CCN(C)C)CCCCCCCCCCOC(=O)C1
InChIInChI=1S/C45H87NO4/c1-5-7-29-42-33-25-19-20-26-34-43(30-8-6-2)40-45(48)50-38-28-22-16-12-10-14-18-24-32-41(35-36-46(3)4)31-23-17-13-9-11-15-21-27-37-49-44(47)39-42/h41-43H,5-40H2,1-4H3
InChIKeyVCPNDXCYZDCKPN-UHFFFAOYSA-N
XLogP13.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.19
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,11-dibutyl-25-[2-(dimethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione?
The IUPAC name of 4,11-dibutyl-25-[2-(dimethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione (CID 166667941) is 4,11-dibutyl-25-[2-(dimethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione.
What is the SMILES notation for 4,11-dibutyl-25-[2-(dimethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione?
The canonical SMILES for 4,11-dibutyl-25-[2-(dimethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione is CCCCC1CCCCCCC(CCCC)CC(=O)OCCCCCCCCCCC(CCN(C)C)CCCCCCCCCCOC(=O)C1.
What is the InChIKey of 4,11-dibutyl-25-[2-(dimethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione?
The InChIKey is VCPNDXCYZDCKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H87NO4/c1-5-7-29-42-33-25-19-20-26-34-43(30-8-6-2)40-45(48)50-38-28-22-16-12-10-14-18-24-32-41(35-36-46(3)4)31-23-17-13-9-11-15-21-27-37-49-44(47)39-42/h41-43H,5-40H2,1-4H3.
What are the key properties of 4,11-dibutyl-25-[2-(dimethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione?
4,11-dibutyl-25-[2-(dimethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione has a molecular weight of 706.19 g/mol, XLogP of 13.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dibutyl-25-[2-(dimethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione is sourced from PubChem (CID 166667941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).