[3-[3-(diaminomethylideneamino)propylamino]-1-(didecylamino)propyl] acetate

C29H61N5O2 — CID 57092723

IUPAC[3-[3-(diaminomethylideneamino)propylamino]-1-(didecylamino)propyl] acetate
SMILESCCCCCCCCCCN(CCCCCCCCCC)C(CCNCCCN=C(N)N)OC(C)=O
InChIInChI=1S/C29H61N5O2/c1-4-6-8-10-12-14-16-18-25-34(26-19-17-15-13-11-9-7-5-2)28(36-27(3)35)21-24-32-22-20-23-33-29(30)31/h28,32H,4-26H2,1-3H3,(H4,30,31,33)
InChIKeyMRZDAAVPKFWULV-UHFFFAOYSA-N
MW511.84 g/mol
LogP6.10
Rot. Bonds27

About [3-[3-(diaminomethylideneamino)propylamino]-1-(didecylamino)propyl] acetate

[3-[3-(diaminomethylideneamino)propylamino]-1-(didecylamino)propyl] acetate (PubChem CID 57092723) has the molecular formula C29H61N5O2 and a molecular weight of 511.84 g/mol. Its IUPAC name is [3-[3-(diaminomethylideneamino)propylamino]-1-(didecylamino)propyl] acetate.

Molecular Properties

Compound Name[3-[3-(diaminomethylideneamino)propylamino]-1-(didecylamino)propyl] acetate
PubChem CID57092723
Molecular FormulaC29H61N5O2
Molecular Weight511.84 g/mol
Exact Mass511.48
IUPAC Name[3-[3-(diaminomethylideneamino)propylamino]-1-(didecylamino)propyl] acetate
SMILESCCCCCCCCCCN(CCCCCCCCCC)C(CCNCCCN=C(N)N)OC(C)=O
InChIInChI=1S/C29H61N5O2/c1-4-6-8-10-12-14-16-18-25-34(26-19-17-15-13-11-9-7-5-2)28(36-27(3)35)21-24-32-22-20-23-33-29(30)31/h28,32H,4-26H2,1-3H3,(H4,30,31,33)
InChIKeyMRZDAAVPKFWULV-UHFFFAOYSA-N
XLogP6.10
TPSA105.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.84
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(diaminomethylideneamino)-1-(dioctylamino)propyl] acetate
CID 23458921
5-(diaminomethylideneamino)-2-(didecylamino)pentanoic acid
CID 177260030
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]nonanamide
CID 11266997
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(tetradecanoylamino)propyl]butanediamide
CID 11366343
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(octanoylamino)propyl]butanediamide
CID 11354179
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(undecanoylamino)propyl]butanediamide
CID 11456851
(2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride
CID 135364251
N-[acetyl-[6-(diaminomethylideneamino)hexyl]amino]-N-[4-[[(3R)-3-aminobutyl]amino]butoxy]formamide
CID 174332535
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

Frequently Asked Questions

What is the IUPAC name of [3-[3-(diaminomethylideneamino)propylamino]-1-(didecylamino)propyl] acetate?
The IUPAC name of [3-[3-(diaminomethylideneamino)propylamino]-1-(didecylamino)propyl] acetate (CID 57092723) is [3-[3-(diaminomethylideneamino)propylamino]-1-(didecylamino)propyl] acetate.
What is the SMILES notation for [3-[3-(diaminomethylideneamino)propylamino]-1-(didecylamino)propyl] acetate?
The canonical SMILES for [3-[3-(diaminomethylideneamino)propylamino]-1-(didecylamino)propyl] acetate is CCCCCCCCCCN(CCCCCCCCCC)C(CCNCCCN=C(N)N)OC(C)=O.
What is the InChIKey of [3-[3-(diaminomethylideneamino)propylamino]-1-(didecylamino)propyl] acetate?
The InChIKey is MRZDAAVPKFWULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H61N5O2/c1-4-6-8-10-12-14-16-18-25-34(26-19-17-15-13-11-9-7-5-2)28(36-27(3)35)21-24-32-22-20-23-33-29(30)31/h28,32H,4-26H2,1-3H3,(H4,30,31,33).
What are the key properties of [3-[3-(diaminomethylideneamino)propylamino]-1-(didecylamino)propyl] acetate?
[3-[3-(diaminomethylideneamino)propylamino]-1-(didecylamino)propyl] acetate has a molecular weight of 511.84 g/mol, XLogP of 6.10, 27 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(diaminomethylideneamino)propylamino]-1-(didecylamino)propyl] acetate is sourced from PubChem (CID 57092723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).