N-(3-aminopropyl)-N'-[3-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propylamino]propyl]butane-1,4-diamine

C49H96N4O2 — CID 87647542

IUPACN-(3-aminopropyl)-N'-[3-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propylamino]propyl]butane-1,4-diamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CNCCCNCCCCNCCCN)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C49H96N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-45-54-48-49(47-53-44-38-43-52-41-34-33-40-51-42-37-39-50)55-46-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,49,51-53H,3-10,15-16,21-48,50H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyHBPAYZGDQPDROY-MAZCIEHSSA-N
MW773.33 g/mol
LogP12.30
Rot. Bonds47

About N-(3-aminopropyl)-N'-[3-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propylamino]propyl]butane-1,4-diamine

N-(3-aminopropyl)-N'-[3-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propylamino]propyl]butane-1,4-diamine (PubChem CID 87647542) has the molecular formula C49H96N4O2 and a molecular weight of 773.33 g/mol. Its IUPAC name is N-(3-aminopropyl)-N'-[3-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propylamino]propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-(3-aminopropyl)-N'-[3-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propylamino]propyl]butane-1,4-diamine
PubChem CID87647542
Molecular FormulaC49H96N4O2
Molecular Weight773.33 g/mol
Exact Mass772.75
IUPAC NameN-(3-aminopropyl)-N'-[3-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propylamino]propyl]butane-1,4-diamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CNCCCNCCCCNCCCN)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C49H96N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-45-54-48-49(47-53-44-38-43-52-41-34-33-40-51-42-37-39-50)55-46-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,49,51-53H,3-10,15-16,21-48,50H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyHBPAYZGDQPDROY-MAZCIEHSSA-N
XLogP12.30
TPSA80.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.33
LogP ≤ 512.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3-aminopropyl)-N'-[3-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propylamino]propyl]butane-1,4-diamine with MolForge

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Related Compounds

CID 9809658
CID 9809658
CID 54158358
CID 54158358
CID 58205090
CID 58205090
CID 163673389
CID 163673389
CID 10886269
CID 10886269
CID 10940480
CID 10940480
CID 11017423
CID 11017423
CID 11733941
CID 11733941
CID 9809659
CID 9809659
CID 10054983
CID 10054983
CID 10054984
CID 10054984
CID 11039228
CID 11039228

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N'-[3-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propylamino]propyl]butane-1,4-diamine?
The IUPAC name of N-(3-aminopropyl)-N'-[3-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propylamino]propyl]butane-1,4-diamine (CID 87647542) is N-(3-aminopropyl)-N'-[3-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propylamino]propyl]butane-1,4-diamine.
What is the SMILES notation for N-(3-aminopropyl)-N'-[3-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propylamino]propyl]butane-1,4-diamine?
The canonical SMILES for N-(3-aminopropyl)-N'-[3-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propylamino]propyl]butane-1,4-diamine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CNCCCNCCCCNCCCN)OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of N-(3-aminopropyl)-N'-[3-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propylamino]propyl]butane-1,4-diamine?
The InChIKey is HBPAYZGDQPDROY-MAZCIEHSSA-N. The full InChI is InChI=1S/C49H96N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-45-54-48-49(47-53-44-38-43-52-41-34-33-40-51-42-37-39-50)55-46-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,49,51-53H,3-10,15-16,21-48,50H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of N-(3-aminopropyl)-N'-[3-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propylamino]propyl]butane-1,4-diamine?
N-(3-aminopropyl)-N'-[3-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propylamino]propyl]butane-1,4-diamine has a molecular weight of 773.33 g/mol, XLogP of 12.30, 47 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N'-[3-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propylamino]propyl]butane-1,4-diamine is sourced from PubChem (CID 87647542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).