[3-(diaminomethylideneamino)-1-(dioctylamino)propyl] acetate

C22H46N4O2 — CID 23458921

IUPAC[3-(diaminomethylideneamino)-1-(dioctylamino)propyl] acetate
SMILESCCCCCCCCN(CCCCCCCC)C(CCN=C(N)N)OC(C)=O
InChIInChI=1S/C22H46N4O2/c1-4-6-8-10-12-14-18-26(19-15-13-11-9-7-5-2)21(28-20(3)27)16-17-25-22(23)24/h21H,4-19H2,1-3H3,(H4,23,24,25)
InChIKeyVWRQTTXAUIAUKQ-UHFFFAOYSA-N
MW398.64 g/mol
LogP4.56
Rot. Bonds19

About [3-(diaminomethylideneamino)-1-(dioctylamino)propyl] acetate

[3-(diaminomethylideneamino)-1-(dioctylamino)propyl] acetate (PubChem CID 23458921) has the molecular formula C22H46N4O2 and a molecular weight of 398.64 g/mol. Its IUPAC name is [3-(diaminomethylideneamino)-1-(dioctylamino)propyl] acetate.

Molecular Properties

Compound Name[3-(diaminomethylideneamino)-1-(dioctylamino)propyl] acetate
PubChem CID23458921
Molecular FormulaC22H46N4O2
Molecular Weight398.64 g/mol
Exact Mass398.36
IUPAC Name[3-(diaminomethylideneamino)-1-(dioctylamino)propyl] acetate
SMILESCCCCCCCCN(CCCCCCCC)C(CCN=C(N)N)OC(C)=O
InChIInChI=1S/C22H46N4O2/c1-4-6-8-10-12-14-18-26(19-15-13-11-9-7-5-2)21(28-20(3)27)16-17-25-22(23)24/h21H,4-19H2,1-3H3,(H4,23,24,25)
InChIKeyVWRQTTXAUIAUKQ-UHFFFAOYSA-N
XLogP4.56
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.64
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[3-[3-(diaminomethylideneamino)propylamino]-1-(didecylamino)propyl] acetate
CID 57092723
5-(diaminomethylideneamino)-2-(didecylamino)pentanoic acid
CID 177260030
1-(dioctylamino)hexyl 2-methylprop-2-enoate
CID 88745417
ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate
CID 174685650
N,N-bis[8-(diaminomethylideneamino)octyl]octadecanamide
CID 11949663
(2S)-2-[bis[3-(2-hydroxyoctadecan-3-yloxy)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 57172483
[(E)-[amino-(dioctylamino)methylidene]amino] acetate
CID 141045038
1-(dihexylamino)propyl 2-methylprop-2-enoate
CID 140511687
oxalic acid;2-tetradecylguanidine
CID 88685065
1-acetyloxytetradecyl acetate
CID 88785738
(2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid
CID 171116627
N,N-di(pentadecyl)acetamide
CID 174726671

Frequently Asked Questions

What is the IUPAC name of [3-(diaminomethylideneamino)-1-(dioctylamino)propyl] acetate?
The IUPAC name of [3-(diaminomethylideneamino)-1-(dioctylamino)propyl] acetate (CID 23458921) is [3-(diaminomethylideneamino)-1-(dioctylamino)propyl] acetate.
What is the SMILES notation for [3-(diaminomethylideneamino)-1-(dioctylamino)propyl] acetate?
The canonical SMILES for [3-(diaminomethylideneamino)-1-(dioctylamino)propyl] acetate is CCCCCCCCN(CCCCCCCC)C(CCN=C(N)N)OC(C)=O.
What is the InChIKey of [3-(diaminomethylideneamino)-1-(dioctylamino)propyl] acetate?
The InChIKey is VWRQTTXAUIAUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N4O2/c1-4-6-8-10-12-14-18-26(19-15-13-11-9-7-5-2)21(28-20(3)27)16-17-25-22(23)24/h21H,4-19H2,1-3H3,(H4,23,24,25).
What are the key properties of [3-(diaminomethylideneamino)-1-(dioctylamino)propyl] acetate?
[3-(diaminomethylideneamino)-1-(dioctylamino)propyl] acetate has a molecular weight of 398.64 g/mol, XLogP of 4.56, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diaminomethylideneamino)-1-(dioctylamino)propyl] acetate is sourced from PubChem (CID 23458921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).