(1,6-diamino-4-methyl-6-nonanoyloxycyclohexa-2,4-dien-1-yl) nonanoate

C25H44N2O4 — CID 150019369

IUPAC(1,6-diamino-4-methyl-6-nonanoyloxycyclohexa-2,4-dien-1-yl) nonanoate
SMILESCCCCCCCCC(=O)OC1(N)C=CC(C)=CC1(N)OC(=O)CCCCCCCC
InChIInChI=1S/C25H44N2O4/c1-4-6-8-10-12-14-16-22(28)30-24(26)19-18-21(3)20-25(24,27)31-23(29)17-15-13-11-9-7-5-2/h18-20H,4-17,26-27H2,1-3H3
InChIKeyDEYHFHDIERSJSV-UHFFFAOYSA-N
MW436.64 g/mol
LogP5.40
Rot. Bonds16

About (1,6-diamino-4-methyl-6-nonanoyloxycyclohexa-2,4-dien-1-yl) nonanoate

(1,6-diamino-4-methyl-6-nonanoyloxycyclohexa-2,4-dien-1-yl) nonanoate (PubChem CID 150019369) has the molecular formula C25H44N2O4 and a molecular weight of 436.64 g/mol. Its IUPAC name is (1,6-diamino-4-methyl-6-nonanoyloxycyclohexa-2,4-dien-1-yl) nonanoate.

Molecular Properties

Compound Name(1,6-diamino-4-methyl-6-nonanoyloxycyclohexa-2,4-dien-1-yl) nonanoate
PubChem CID150019369
Molecular FormulaC25H44N2O4
Molecular Weight436.64 g/mol
Exact Mass436.33
IUPAC Name(1,6-diamino-4-methyl-6-nonanoyloxycyclohexa-2,4-dien-1-yl) nonanoate
SMILESCCCCCCCCC(=O)OC1(N)C=CC(C)=CC1(N)OC(=O)CCCCCCCC
InChIInChI=1S/C25H44N2O4/c1-4-6-8-10-12-14-16-22(28)30-24(26)19-18-21(3)20-25(24,27)31-23(29)17-15-13-11-9-7-5-2/h18-20H,4-17,26-27H2,1-3H3
InChIKeyDEYHFHDIERSJSV-UHFFFAOYSA-N
XLogP5.40
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl hexanoate;gallane
CID 174708288
ethyl undecanoate
CID 12327
ethyl decanoate;methanol
CID 161391102
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl hexanoate;tungsten
CID 175314088
ethyl hexanoate;nickel(2+)
CID 162067155
ethyl hexanoate;mercury
CID 174624991
ethyl hexanoate;gadolinium
CID 174444534
ethyl hexanoate;titanium
CID 87406037

Frequently Asked Questions

What is the IUPAC name of (1,6-diamino-4-methyl-6-nonanoyloxycyclohexa-2,4-dien-1-yl) nonanoate?
The IUPAC name of (1,6-diamino-4-methyl-6-nonanoyloxycyclohexa-2,4-dien-1-yl) nonanoate (CID 150019369) is (1,6-diamino-4-methyl-6-nonanoyloxycyclohexa-2,4-dien-1-yl) nonanoate.
What is the SMILES notation for (1,6-diamino-4-methyl-6-nonanoyloxycyclohexa-2,4-dien-1-yl) nonanoate?
The canonical SMILES for (1,6-diamino-4-methyl-6-nonanoyloxycyclohexa-2,4-dien-1-yl) nonanoate is CCCCCCCCC(=O)OC1(N)C=CC(C)=CC1(N)OC(=O)CCCCCCCC.
What is the InChIKey of (1,6-diamino-4-methyl-6-nonanoyloxycyclohexa-2,4-dien-1-yl) nonanoate?
The InChIKey is DEYHFHDIERSJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O4/c1-4-6-8-10-12-14-16-22(28)30-24(26)19-18-21(3)20-25(24,27)31-23(29)17-15-13-11-9-7-5-2/h18-20H,4-17,26-27H2,1-3H3.
What are the key properties of (1,6-diamino-4-methyl-6-nonanoyloxycyclohexa-2,4-dien-1-yl) nonanoate?
(1,6-diamino-4-methyl-6-nonanoyloxycyclohexa-2,4-dien-1-yl) nonanoate has a molecular weight of 436.64 g/mol, XLogP of 5.40, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-diamino-4-methyl-6-nonanoyloxycyclohexa-2,4-dien-1-yl) nonanoate is sourced from PubChem (CID 150019369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).