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

C33H66N8O4 — CID 11354179

IUPACN-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(octanoylamino)propyl]butanediamide
SMILESCCCCCCCC(=O)NCCCN(CCCNC(=O)CCCCCCC)C(=O)CCC(=O)NCCCNCCCN=C(N)N
InChIInChI=1S/C33H66N8O4/c1-3-5-7-9-11-17-29(42)38-25-15-27-41(28-16-26-39-30(43)18-12-10-8-6-4-2)32(45)20-19-31(44)37-23-13-21-36-22-14-24-40-33(34)35/h36H,3-28H2,1-2H3,(H,37,44)(H,38,42)(H,39,43)(H4,34,35,40)
InChIKeyONYUVLSQIKLVAB-UHFFFAOYSA-N
MW638.94 g/mol
LogP3.09
Rot. Bonds31

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

N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(octanoylamino)propyl]butanediamide (PubChem CID 11354179) has the molecular formula C33H66N8O4 and a molecular weight of 638.94 g/mol. Its IUPAC name is N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(octanoylamino)propyl]butanediamide.

Molecular Properties

Compound NameN-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(octanoylamino)propyl]butanediamide
PubChem CID11354179
Molecular FormulaC33H66N8O4
Molecular Weight638.94 g/mol
Exact Mass638.52
IUPAC NameN-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(octanoylamino)propyl]butanediamide
SMILESCCCCCCCC(=O)NCCCN(CCCNC(=O)CCCCCCC)C(=O)CCC(=O)NCCCNCCCN=C(N)N
InChIInChI=1S/C33H66N8O4/c1-3-5-7-9-11-17-29(42)38-25-15-27-41(28-16-26-39-30(43)18-12-10-8-6-4-2)32(45)20-19-31(44)37-23-13-21-36-22-14-24-40-33(34)35/h36H,3-28H2,1-2H3,(H,37,44)(H,38,42)(H,39,43)(H4,34,35,40)
InChIKeyONYUVLSQIKLVAB-UHFFFAOYSA-N
XLogP3.09
TPSA184.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.94
LogP ≤ 53.09
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-(tetradecanoylamino)propyl]butanediamide
CID 11366343
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-bis[8-(diaminomethylideneamino)octyl]octadecanamide
CID 11949663
N',N'-dioctadecyl-N-pentylhexanediamide
CID 174301276
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-(octanoylamino)propyl]butanediamide?
The IUPAC name of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(octanoylamino)propyl]butanediamide (CID 11354179) is N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(octanoylamino)propyl]butanediamide.
What is the SMILES notation for N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(octanoylamino)propyl]butanediamide?
The canonical SMILES for N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(octanoylamino)propyl]butanediamide is CCCCCCCC(=O)NCCCN(CCCNC(=O)CCCCCCC)C(=O)CCC(=O)NCCCNCCCN=C(N)N.
What is the InChIKey of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(octanoylamino)propyl]butanediamide?
The InChIKey is ONYUVLSQIKLVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66N8O4/c1-3-5-7-9-11-17-29(42)38-25-15-27-41(28-16-26-39-30(43)18-12-10-8-6-4-2)32(45)20-19-31(44)37-23-13-21-36-22-14-24-40-33(34)35/h36H,3-28H2,1-2H3,(H,37,44)(H,38,42)(H,39,43)(H4,34,35,40).
What are the key properties of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(octanoylamino)propyl]butanediamide?
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(octanoylamino)propyl]butanediamide has a molecular weight of 638.94 g/mol, XLogP of 3.09, 31 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-(octanoylamino)propyl]butanediamide is sourced from PubChem (CID 11354179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).