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

C39H78N8O4 — CID 11456851

IUPACN-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(undecanoylamino)propyl]butanediamide
SMILESCCCCCCCCCCC(=O)NCCCN(CCCNC(=O)CCCCCCCCCC)C(=O)CCC(=O)NCCCNCCCN=C(N)N
InChIInChI=1S/C39H78N8O4/c1-3-5-7-9-11-13-15-17-23-35(48)44-31-21-33-47(34-22-32-45-36(49)24-18-16-14-12-10-8-6-4-2)38(51)26-25-37(50)43-29-19-27-42-28-20-30-46-39(40)41/h42H,3-34H2,1-2H3,(H,43,50)(H,44,48)(H,45,49)(H4,40,41,46)
InChIKeyMKTGFCVPQDJGLC-UHFFFAOYSA-N
MW723.10 g/mol
LogP5.43
Rot. Bonds37

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

N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(undecanoylamino)propyl]butanediamide (PubChem CID 11456851) has the molecular formula C39H78N8O4 and a molecular weight of 723.10 g/mol. Its IUPAC name is N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(undecanoylamino)propyl]butanediamide.

Molecular Properties

Compound NameN-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(undecanoylamino)propyl]butanediamide
PubChem CID11456851
Molecular FormulaC39H78N8O4
Molecular Weight723.10 g/mol
Exact Mass722.61
IUPAC NameN-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(undecanoylamino)propyl]butanediamide
SMILESCCCCCCCCCCC(=O)NCCCN(CCCNC(=O)CCCCCCCCCC)C(=O)CCC(=O)NCCCNCCCN=C(N)N
InChIInChI=1S/C39H78N8O4/c1-3-5-7-9-11-13-15-17-23-35(48)44-31-21-33-47(34-22-32-45-36(49)24-18-16-14-12-10-8-6-4-2)38(51)26-25-37(50)43-29-19-27-42-28-20-30-46-39(40)41/h42H,3-34H2,1-2H3,(H,43,50)(H,44,48)(H,45,49)(H4,40,41,46)
InChIKeyMKTGFCVPQDJGLC-UHFFFAOYSA-N
XLogP5.43
TPSA184.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.10
LogP ≤ 55.43
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-(octanoylamino)propyl]butanediamide
CID 11354179
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-(undecanoylamino)propyl]butanediamide?
The IUPAC name of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(undecanoylamino)propyl]butanediamide (CID 11456851) is N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(undecanoylamino)propyl]butanediamide.
What is the SMILES notation for N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(undecanoylamino)propyl]butanediamide?
The canonical SMILES for N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(undecanoylamino)propyl]butanediamide is CCCCCCCCCCC(=O)NCCCN(CCCNC(=O)CCCCCCCCCC)C(=O)CCC(=O)NCCCNCCCN=C(N)N.
What is the InChIKey of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(undecanoylamino)propyl]butanediamide?
The InChIKey is MKTGFCVPQDJGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78N8O4/c1-3-5-7-9-11-13-15-17-23-35(48)44-31-21-33-47(34-22-32-45-36(49)24-18-16-14-12-10-8-6-4-2)38(51)26-25-37(50)43-29-19-27-42-28-20-30-46-39(40)41/h42H,3-34H2,1-2H3,(H,43,50)(H,44,48)(H,45,49)(H4,40,41,46).
What are the key properties of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(undecanoylamino)propyl]butanediamide?
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(undecanoylamino)propyl]butanediamide has a molecular weight of 723.10 g/mol, XLogP of 5.43, 37 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-(undecanoylamino)propyl]butanediamide is sourced from PubChem (CID 11456851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).