5-[2-[2-(6-carboxyhexan-3-yloxycarbonyloxy)ethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]heptanoic acid

C26H48N2O10 — CID 174213830

IUPAC5-[2-[2-(6-carboxyhexan-3-yloxycarbonyloxy)ethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]heptanoic acid
SMILESCCC(CCCC(=O)O)OC(=O)OCCN(CCOC(=O)OC(CC)CCCC(=O)O)CCN(CC)CC
InChIInChI=1S/C26H48N2O10/c1-5-21(11-9-13-23(29)30)37-25(33)35-19-17-28(16-15-27(7-3)8-4)18-20-36-26(34)38-22(6-2)12-10-14-24(31)32/h21-22H,5-20H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyBZGMDADMPRJBAP-UHFFFAOYSA-N
MW548.67 g/mol
LogP4.00
Rot. Bonds23

About 5-[2-[2-(6-carboxyhexan-3-yloxycarbonyloxy)ethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]heptanoic acid

5-[2-[2-(6-carboxyhexan-3-yloxycarbonyloxy)ethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]heptanoic acid (PubChem CID 174213830) has the molecular formula C26H48N2O10 and a molecular weight of 548.67 g/mol. Its IUPAC name is 5-[2-[2-(6-carboxyhexan-3-yloxycarbonyloxy)ethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]heptanoic acid.

Molecular Properties

Compound Name5-[2-[2-(6-carboxyhexan-3-yloxycarbonyloxy)ethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]heptanoic acid
PubChem CID174213830
Molecular FormulaC26H48N2O10
Molecular Weight548.67 g/mol
Exact Mass548.33
IUPAC Name5-[2-[2-(6-carboxyhexan-3-yloxycarbonyloxy)ethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]heptanoic acid
SMILESCCC(CCCC(=O)O)OC(=O)OCCN(CCOC(=O)OC(CC)CCCC(=O)O)CCN(CC)CC
InChIInChI=1S/C26H48N2O10/c1-5-21(11-9-13-23(29)30)37-25(33)35-19-17-28(16-15-27(7-3)8-4)18-20-36-26(34)38-22(6-2)12-10-14-24(31)32/h21-22H,5-20H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyBZGMDADMPRJBAP-UHFFFAOYSA-N
XLogP4.00
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]pentadecanoic acid
CID 174191624
5-[2-[2-(1-carboxydecan-4-yloxycarbonyloxy)ethyl-[2-(dimethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoic acid
CID 175997278
diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate
CID 166099225
2-butyloctyl 5-[2-[2-decanoyloxyethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoate;2-butyloctyl 5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]undecanoate;decanoic acid
CID 165018686
2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid
CID 162111681
2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate
CID 153372689
2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate
CID 166099240
10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid
CID 175865053
10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid
CID 175865021
10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid
CID 175960908
4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid
CID 118168754
8-[6-heptadecan-9-yloxycarbonyloxyhexyl(2-hydroxyethyl)amino]octanoic acid
CID 174317786

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(6-carboxyhexan-3-yloxycarbonyloxy)ethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]heptanoic acid?
The IUPAC name of 5-[2-[2-(6-carboxyhexan-3-yloxycarbonyloxy)ethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]heptanoic acid (CID 174213830) is 5-[2-[2-(6-carboxyhexan-3-yloxycarbonyloxy)ethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]heptanoic acid.
What is the SMILES notation for 5-[2-[2-(6-carboxyhexan-3-yloxycarbonyloxy)ethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]heptanoic acid?
The canonical SMILES for 5-[2-[2-(6-carboxyhexan-3-yloxycarbonyloxy)ethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]heptanoic acid is CCC(CCCC(=O)O)OC(=O)OCCN(CCOC(=O)OC(CC)CCCC(=O)O)CCN(CC)CC.
What is the InChIKey of 5-[2-[2-(6-carboxyhexan-3-yloxycarbonyloxy)ethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]heptanoic acid?
The InChIKey is BZGMDADMPRJBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2O10/c1-5-21(11-9-13-23(29)30)37-25(33)35-19-17-28(16-15-27(7-3)8-4)18-20-36-26(34)38-22(6-2)12-10-14-24(31)32/h21-22H,5-20H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 5-[2-[2-(6-carboxyhexan-3-yloxycarbonyloxy)ethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]heptanoic acid?
5-[2-[2-(6-carboxyhexan-3-yloxycarbonyloxy)ethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]heptanoic acid has a molecular weight of 548.67 g/mol, XLogP of 4.00, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(6-carboxyhexan-3-yloxycarbonyloxy)ethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]heptanoic acid is sourced from PubChem (CID 174213830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).