N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(tetradecanoylamino)propyl]butanediamide

C45H90N8O4 — CID 11366343

IUPACN-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(tetradecanoylamino)propyl]butanediamide
SMILESCCCCCCCCCCCCCC(=O)NCCCN(CCCNC(=O)CCCCCCCCCCCCC)C(=O)CCC(=O)NCCCNCCCN=C(N)N
InChIInChI=1S/C45H90N8O4/c1-3-5-7-9-11-13-15-17-19-21-23-29-41(54)50-37-27-39-53(44(57)32-31-43(56)49-35-25-33-48-34-26-36-52-45(46)47)40-28-38-51-42(55)30-24-22-20-18-16-14-12-10-8-6-4-2/h48H,3-40H2,1-2H3,(H,49,56)(H,50,54)(H,51,55)(H4,46,47,52)
InChIKeyCIMAOXLYDFPTDB-UHFFFAOYSA-N
MW807.27 g/mol
LogP7.77
Rot. Bonds43

About N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(tetradecanoylamino)propyl]butanediamide

N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(tetradecanoylamino)propyl]butanediamide (PubChem CID 11366343) has the molecular formula C45H90N8O4 and a molecular weight of 807.27 g/mol. Its IUPAC name is N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(tetradecanoylamino)propyl]butanediamide.

Molecular Properties

Compound NameN-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(tetradecanoylamino)propyl]butanediamide
PubChem CID11366343
Molecular FormulaC45H90N8O4
Molecular Weight807.27 g/mol
Exact Mass806.71
IUPAC NameN-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(tetradecanoylamino)propyl]butanediamide
SMILESCCCCCCCCCCCCCC(=O)NCCCN(CCCNC(=O)CCCCCCCCCCCCC)C(=O)CCC(=O)NCCCNCCCN=C(N)N
InChIInChI=1S/C45H90N8O4/c1-3-5-7-9-11-13-15-17-19-21-23-29-41(54)50-37-27-39-53(44(57)32-31-43(56)49-35-25-33-48-34-26-36-52-45(46)47)40-28-38-51-42(55)30-24-22-20-18-16-14-12-10-8-6-4-2/h48H,3-40H2,1-2H3,(H,49,56)(H,50,54)(H,51,55)(H4,46,47,52)
InChIKeyCIMAOXLYDFPTDB-UHFFFAOYSA-N
XLogP7.77
TPSA184.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.27
LogP ≤ 57.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(pentanoylamino)propyl]butanediamide
CID 11226685
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]nonanamide
CID 11266997
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(5-methylhexanoylamino)propyl]butanediamide
CID 11467613
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(2-methylpentanoylamino)propyl]butanediamide
CID 11342260
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-(icosanoylamino)propyl]butanediamide
CID 56851527
N-[5-(diaminomethylideneamino)pentyl]docosanamide
CID 135363931
N',N'-dioctadecyl-N-pentylhexanediamide
CID 174301276
N,N-bis[8-(diaminomethylideneamino)octyl]octadecanamide
CID 11949663
N,N-bis[3-[(2-aminoacetyl)amino]propyl]dodecanamide
CID 129151974
N-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide
CID 21492333

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(tetradecanoylamino)propyl]butanediamide?
The IUPAC name of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(tetradecanoylamino)propyl]butanediamide (CID 11366343) is N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(tetradecanoylamino)propyl]butanediamide.
What is the SMILES notation for N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(tetradecanoylamino)propyl]butanediamide?
The canonical SMILES for N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(tetradecanoylamino)propyl]butanediamide is CCCCCCCCCCCCCC(=O)NCCCN(CCCNC(=O)CCCCCCCCCCCCC)C(=O)CCC(=O)NCCCNCCCN=C(N)N.
What is the InChIKey of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(tetradecanoylamino)propyl]butanediamide?
The InChIKey is CIMAOXLYDFPTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H90N8O4/c1-3-5-7-9-11-13-15-17-19-21-23-29-41(54)50-37-27-39-53(44(57)32-31-43(56)49-35-25-33-48-34-26-36-52-45(46)47)40-28-38-51-42(55)30-24-22-20-18-16-14-12-10-8-6-4-2/h48H,3-40H2,1-2H3,(H,49,56)(H,50,54)(H,51,55)(H4,46,47,52).
What are the key properties of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(tetradecanoylamino)propyl]butanediamide?
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(tetradecanoylamino)propyl]butanediamide has a molecular weight of 807.27 g/mol, XLogP of 7.77, 43 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(tetradecanoylamino)propyl]butanediamide is sourced from PubChem (CID 11366343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).