1,1-diamino-1-(1,1-diaminoethoxy)icos-11-en-3-one

C22H46N4O2 — CID 90888522

IUPAC1,1-diamino-1-(1,1-diaminoethoxy)icos-11-en-3-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)CC(N)(N)OC(C)(N)N
InChIInChI=1S/C22H46N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(27)19-22(25,26)28-21(2,23)24/h10-11H,3-9,12-19,23-26H2,1-2H3
InChIKeyJDYHQTRNILBKHW-UHFFFAOYSA-N
MW398.64 g/mol
LogP4.16
Rot. Bonds19

About 1,1-diamino-1-(1,1-diaminoethoxy)icos-11-en-3-one

1,1-diamino-1-(1,1-diaminoethoxy)icos-11-en-3-one (PubChem CID 90888522) has the molecular formula C22H46N4O2 and a molecular weight of 398.64 g/mol. Its IUPAC name is 1,1-diamino-1-(1,1-diaminoethoxy)icos-11-en-3-one.

Molecular Properties

Compound Name1,1-diamino-1-(1,1-diaminoethoxy)icos-11-en-3-one
PubChem CID90888522
Molecular FormulaC22H46N4O2
Molecular Weight398.64 g/mol
Exact Mass398.36
IUPAC Name1,1-diamino-1-(1,1-diaminoethoxy)icos-11-en-3-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)CC(N)(N)OC(C)(N)N
InChIInChI=1S/C22H46N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(27)19-22(25,26)28-21(2,23)24/h10-11H,3-9,12-19,23-26H2,1-2H3
InChIKeyJDYHQTRNILBKHW-UHFFFAOYSA-N
XLogP4.16
TPSA130.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.64
LogP ≤ 54.16
H-Bond Donors ≤ 54
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-triacont-15-ene-8,23-dione
CID 11849500
(Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid
CID 162469658
19-amino-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 173351868
(E)-nonadec-12-en-9-one
CID 15584258
(9Z,29Z)-19-(2-amino-4-hydroxybutan-2-yl)-19-methyloctatriaconta-9,29-diene-18,21-dione;hydrobromide
CID 175434740
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(Z)-(113C)octadec-9-enamide
CID 175811454
octadec-9-enamide
CID 75990485
(Z)-tetratriacont-9-enamide
CID 86624387
(E)-icos-11-enamide
CID 5365373

Frequently Asked Questions

What is the IUPAC name of 1,1-diamino-1-(1,1-diaminoethoxy)icos-11-en-3-one?
The IUPAC name of 1,1-diamino-1-(1,1-diaminoethoxy)icos-11-en-3-one (CID 90888522) is 1,1-diamino-1-(1,1-diaminoethoxy)icos-11-en-3-one.
What is the SMILES notation for 1,1-diamino-1-(1,1-diaminoethoxy)icos-11-en-3-one?
The canonical SMILES for 1,1-diamino-1-(1,1-diaminoethoxy)icos-11-en-3-one is CCCCCCCCC=CCCCCCCCC(=O)CC(N)(N)OC(C)(N)N.
What is the InChIKey of 1,1-diamino-1-(1,1-diaminoethoxy)icos-11-en-3-one?
The InChIKey is JDYHQTRNILBKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(27)19-22(25,26)28-21(2,23)24/h10-11H,3-9,12-19,23-26H2,1-2H3.
What are the key properties of 1,1-diamino-1-(1,1-diaminoethoxy)icos-11-en-3-one?
1,1-diamino-1-(1,1-diaminoethoxy)icos-11-en-3-one has a molecular weight of 398.64 g/mol, XLogP of 4.16, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diamino-1-(1,1-diaminoethoxy)icos-11-en-3-one is sourced from PubChem (CID 90888522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).