dimethyl 3,7,11,15-tetraamino-5,9,13-trihydroxyheptadecanedioate

C19H40N4O7 — CID 57204139

IUPACdimethyl 3,7,11,15-tetraamino-5,9,13-trihydroxyheptadecanedioate
SMILESCOC(=O)CC(N)CC(O)CC(N)CC(O)CC(N)CC(O)CC(N)CC(=O)OC
InChIInChI=1S/C19H40N4O7/c1-29-18(27)9-13(22)7-16(25)5-11(20)3-15(24)4-12(21)6-17(26)8-14(23)10-19(28)30-2/h11-17,24-26H,3-10,20-23H2,1-2H3
InChIKeyMMCMTVCVYCQWKH-UHFFFAOYSA-N
MW436.55 g/mol
LogP-2.15
Rot. Bonds16

About dimethyl 3,7,11,15-tetraamino-5,9,13-trihydroxyheptadecanedioate

dimethyl 3,7,11,15-tetraamino-5,9,13-trihydroxyheptadecanedioate (PubChem CID 57204139) has the molecular formula C19H40N4O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is dimethyl 3,7,11,15-tetraamino-5,9,13-trihydroxyheptadecanedioate.

Molecular Properties

Compound Namedimethyl 3,7,11,15-tetraamino-5,9,13-trihydroxyheptadecanedioate
PubChem CID57204139
Molecular FormulaC19H40N4O7
Molecular Weight436.55 g/mol
Exact Mass436.29
IUPAC Namedimethyl 3,7,11,15-tetraamino-5,9,13-trihydroxyheptadecanedioate
SMILESCOC(=O)CC(N)CC(O)CC(N)CC(O)CC(N)CC(O)CC(N)CC(=O)OC
InChIInChI=1S/C19H40N4O7/c1-29-18(27)9-13(22)7-16(25)5-11(20)3-15(24)4-12(21)6-17(26)8-14(23)10-19(28)30-2/h11-17,24-26H,3-10,20-23H2,1-2H3
InChIKeyMMCMTVCVYCQWKH-UHFFFAOYSA-N
XLogP-2.15
TPSA217.37 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500436.55
LogP ≤ 5-2.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,7,11,15-tetraamino-5,9,13-trihydroxyheptadecanedioate?
The IUPAC name of dimethyl 3,7,11,15-tetraamino-5,9,13-trihydroxyheptadecanedioate (CID 57204139) is dimethyl 3,7,11,15-tetraamino-5,9,13-trihydroxyheptadecanedioate.
What is the SMILES notation for dimethyl 3,7,11,15-tetraamino-5,9,13-trihydroxyheptadecanedioate?
The canonical SMILES for dimethyl 3,7,11,15-tetraamino-5,9,13-trihydroxyheptadecanedioate is COC(=O)CC(N)CC(O)CC(N)CC(O)CC(N)CC(O)CC(N)CC(=O)OC.
What is the InChIKey of dimethyl 3,7,11,15-tetraamino-5,9,13-trihydroxyheptadecanedioate?
The InChIKey is MMCMTVCVYCQWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N4O7/c1-29-18(27)9-13(22)7-16(25)5-11(20)3-15(24)4-12(21)6-17(26)8-14(23)10-19(28)30-2/h11-17,24-26H,3-10,20-23H2,1-2H3.
What are the key properties of dimethyl 3,7,11,15-tetraamino-5,9,13-trihydroxyheptadecanedioate?
dimethyl 3,7,11,15-tetraamino-5,9,13-trihydroxyheptadecanedioate has a molecular weight of 436.55 g/mol, XLogP of -2.15, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,7,11,15-tetraamino-5,9,13-trihydroxyheptadecanedioate is sourced from PubChem (CID 57204139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).